Molecule Details

CHR-SOS-70e4c98a-11 View Submission
NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CC2)cc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CC2)cc1
MW: 347.396
Fraction sp3: 0.25
HBA: 5
HBD: 2
Rotatable Bonds: 6
TPSA: 111.38
cLogP: 1.6692
Covalent Warhead: ✗
Covalent Fragment: ✗

COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)cc1

CHR-SOS-70e4c98a-2
0.851

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CS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCC2)cc1

CHR-SOS-70e4c98a-5
0.704

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CC2)c1

CHR-SOS-70e4c98a-7
0.694

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O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1

CHR-SOS-70e4c98a-6
0.692

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCC2)c1

CHR-SOS-70e4c98a-9
0.632

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O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1

CHR-SOS-70e4c98a-8
0.623

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCCC2)c1

CHR-SOS-70e4c98a-4
0.615

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O=C(CC1(Oc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-3
0.606

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)c1

CHR-SOS-70e4c98a-12
0.600

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O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-1
0.589

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NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCC2)c1

CHR-SOS-e960e883-3
0.476

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NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCCC2)c1

CHR-SOS-e960e883-2
0.464

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O=C(C[C@@]1(C(=O)Nc2cccnc2)CCNC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-46
0.461

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NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCCCC2)c1

CHR-SOS-e960e883-1
0.453

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NS(=O)(=O)c1cnn(CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-78
0.447

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1ccc(S(N)(=O)=O)cc1

CHR-SOS-363cfb78-4
0.444

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NS(=O)(=O)c1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-2
0.436

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.432

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.423

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.422

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O=C(CC1(c2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-5
0.421

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NS(=O)(=O)c1ccc(Oc2cc(Cl)cc(C(=O)Nc3cccnc3)c2)cc1

CHR-SOS-7098f804-19
0.420

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Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-37
0.420

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NS(=O)(=O)c1cccc(CCC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-4
0.420

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NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2C(=O)Nc2cccnc2)cc1

CHR-SOS-7098f804-15
0.417

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O=C(CC1(c2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-1
0.412

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O=C(CC1(c2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-2
0.410

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NS(=O)(=O)c1ccc2c(c1)CCN(CC(=O)Nc1cccnc1)C2

TAM-UNI-c140e31a-13
0.409

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.409

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.409

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O=C(CC1(Cc2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-2
0.405

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CS(=O)(=O)NCCC1(CC(=O)Nc2cccnc2)CCCCC1

PET-SGC-d0156db4-2
0.405

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NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CC2

TAM-UNI-c140e31a-7
0.400

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NS(=O)(=O)c1ccc2c(c1)CCCN2CC(=O)Nc1cccnc1

TAM-UNI-c140e31a-12
0.400

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O=C(CC1(Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-6
0.400

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NS(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1)CCC2

TAM-UNI-c140e31a-6
0.396

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NS(=O)(=O)c1ccc2c(c1)CCCCN2CC(=O)Nc1cccnc1

TAM-UNI-c140e31a-14
0.396

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NS(=O)(=O)Cc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-5
0.395

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O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.395

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.394

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O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.390

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.389

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O=C(CC1(C#Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-2
0.388

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NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CCC2

TAM-UNI-c140e31a-1
0.387

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Cc1c(NC(=O)Nc2cccnc2)ccc2ccc(S(N)(=O)=O)cc12

SAD-SAT-f25ee457-7
0.386

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Cc1cc(C(=O)Nc2cccnc2)c(C)n1Cc1ccc(S(N)(=O)=O)cc1

MAR-TRE-2fd8122f-5
0.385

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COc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2cccnc2)cc1

MAR-TRE-7f7bb9f0-90
0.383

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CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-98
0.381

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Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCC2)s1

CHR-SOS-f7373dd1-6
0.381

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COc1ccc(N(CCCC(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-92
0.379

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NCC1(C(=O)NCCC(=O)Nc2cccnc2)CCOCC1

MAR-TRE-7f7bb9f0-81
0.379

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Cc1ncc(CC2(CC(=O)Nc3cccnc3)CCCC2)s1

CHR-SOS-59746812-3
0.379

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Cc1cc(OCC(=O)Nc2cccnc2)ccc1[N+](=O)[O-]

KEI-TRE-d5e2018a-14
0.376

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Cc1ncc(CC2(CC(=O)Nc3cccnc3)CCCCC2)s1

CHR-SOS-59746812-4
0.375

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Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CC1

CHR-SOS-1f323c23-12
0.375

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O=C(CC1(S(=O)(=O)NCCc2ccccc2)CCCCC1)Nc1cccnc1

MAK-UNK-b2c98f02-6
0.374

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COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1

KEI-TRE-d5e2018a-84
0.374

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Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCCC2)s1

CHR-SOS-f7373dd1-3
0.372

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O=C(CC1(Cn2cnnn2)CCCCC1)Nc1cccnc1

MAR-TRE-f6f5f473-52
0.372

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O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.372

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Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.372

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O=C(C[C@H]1CC[C@@H](F)CC1)Nc1cccnc1

MED-UNK-e6e8ef8a-2
0.372

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1

KEI-TRE-d5e2018a-88
0.370

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1

MAR-TRE-74c6519b-56
0.370

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O=C(CNS(=O)(=O)c1ccc2c(c1)CC(=O)N2)Nc1cccnc1

MAR-TRE-2fd8122f-83
0.370

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NS(=O)(=O)c1ccc2ccc(NC(=O)Nc3cccnc3)cc2c1

SAD-SAT-f25ee457-8
0.369

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NCC1(CC(=O)NCC(=O)Nc2cccnc2)CCCCC1

MAR-TRE-04c86cea-81
0.369

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O=C(CC1(C#Cc2ccncc2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-3
0.368

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C[C@@H](N)[C@@H](C)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-49
0.367

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Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CCC1

CHR-SOS-1f323c23-9
0.367

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O=C(CC1(C#Cc2cc[nH]n2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-7
0.367

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-d0525fbf-92
0.366

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1

KEI-TRE-d5e2018a-95
0.366

View
O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.365

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.364

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.364

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.364

View
O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.364

View
O=C(CC1(CC(=O)Nc2nccs2)CCCCC1)Nc1cccnc1

MAR-TRE-2fd8122f-32
0.364

View
O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.360

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O=C(CC1(C#Cc2ccnnc2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-5
0.360

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.359

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O=C(C[C@H]1CCCC[C@H]1O)Nc1cccnc1

MED-UNK-e6e8ef8a-5
0.359

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O=C(CC1(C#Cc2c[nH]cn2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-6
0.359

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NS(=O)(=O)c1ccc2c(c1)CC(C(=O)Nc1cccnc1)CO2

MAR-TRE-2fd8122f-59
0.359

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O=C(CC1(C#CC2CCNC2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-1
0.359

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N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-b77b7921-71
0.356

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c(OC)c1

MAR-TRE-7f7bb9f0-6
0.356

View
O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.355

View
O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.355

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Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CCCCC1

CHR-SOS-1f323c23-3
0.355

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Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3cccnc3)ccc21

MAR-TRE-d0525fbf-33
0.355

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.354

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C[C@H](O)CN1CCN(CC(=O)Nc2cccnc2)CC1

MAR-TRE-67513f76-73
0.354

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1cccc(S(N)(=O)=O)c1

CHR-SOS-363cfb78-5
0.354

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O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-91
0.353

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NS(=O)(=O)c1cccc(CCNC(=O)Nc2cccnc2)c1

SAD-SAT-135344c3-10
0.352

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COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.352

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CN[C@@H](C(=O)NCC(=O)Nc1cccnc1)c1cnn(C)c1

MAR-TRE-67513f76-92
0.352

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O=C(CC1(C#Cc2cccnn2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-6
0.352

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Discussion:

Contributor: Chris de Graaf, Sosei Heptares - Sun, 22 Mar 2020 21:13:26 +0000