Molecule Details

MAR-TRE-3159af1a-91 View Submission
COc1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1
Molecular Properties
SMILES:
COc1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1
MW: 303.07
Fraction sp3: 0.07
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 84.08
cLogP: 2.37
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z786102080
Mcule: MCULE-4874424113
MolPort: MolPort-010-932-321

Hetero_hetero

CCNCC1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-93
0.378

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CC(N)C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-36
0.373

View
COc1cc(NC(=O)Cc2c[nH]c3ncccc23)cc(OC)c1

MAR-TRE-3159af1a-33
0.370

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CC1CN(S(=O)(=O)c2c[nH]c3ncccc23)CC1C(=O)O

MAR-TRE-3159af1a-74
0.370

View
O=S(=O)(c1c[nH]c2ncccc12)N1CCC2CNCC2C1

MAR-TRE-3159af1a-56
0.369

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CC1(C)CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1N

MAR-TRE-3159af1a-89
0.366

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CNCCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-35
0.360

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O=S(=O)(c1c[nH]c2ncccc12)N1CCC2CCC(C1)N2

MAR-TRE-3159af1a-86
0.357

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CNCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-19
0.356

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O=S(=O)(c1c[nH]c2ncccc12)N1CCC(NCC2CC2)CC1

MAR-TRE-3159af1a-78
0.353

View
CC(C)(C)C(N)C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-67
0.345

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NCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-43
0.341

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NCCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-42
0.341

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COc1cccc(Cc2c[nH]c3ncccc23)c1

MAR-UCB-195bc32d-10
0.338

View
NC1(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CC1

MAR-TRE-3159af1a-65
0.337

View
O=C(C1CCNCC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-61
0.337

View
O=S(=O)(c1c[nH]c2ncccc12)N1CCN(C2CCNC2)CC1

MAR-TRE-3159af1a-31
0.333

View
CC1CC(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CCN1

MAR-TRE-3159af1a-32
0.330

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CC(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-9
0.321

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O=C(CC1CCCN1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-81
0.305

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CCC(C(=O)Cc1c[nH]c2ncccc12)C(O)N(C)C

MAK-UNK-b1917cc8-5
0.305

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O=C(Cc1c[nH]c2ncccc12)NCc1ccc(Cl)cc1

TRY-UNI-1fd04853-7
0.301

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NC(Cc1c[nH]c2ncccc12)C(=O)O

MAR-UCB-195bc32d-13
0.299

View
O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.296

View
O=C(CCC1CCNC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-45
0.296

View
O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-12
0.291

View
CNC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-4
0.291

View
CC(O)(CNC(=O)c1c[nH]c2ncccc12)C(=O)O

MAR-TRE-3159af1a-58
0.289

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COc1ccc(NS(=O)(=O)c2cn(CC(C)C)c3ncccc23)cc1F

MAR-TRE-3159af1a-57
0.287

View
CCNc1ccc(C#N)c(NC(=O)Cc2c[nH]c3ncccc23)c1

ANT-DIA-3c79be55-3
0.287

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CCC(CC)(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-8
0.286

View
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20
0.286

View
CC1CN2Cc3ccc(S(N)(=O)=O)c(c32)N1C(=O)Cc1c[nH]c2ncccc12

SAD-SAT-f25ee457-6
0.282

View
CC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-29f4a211-1
0.281

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

KEI-TRE-d5e2018a-92
0.281

View
O=C(Nc1cccnc1)Nc1c[nH]c2ncccc12

TAM-UNI-c140e31a-19
0.280

View
NS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CCC2

TAM-UNI-c140e31a-4
0.280

View
COC(=O)C1CC1C(=O)N1CCC(c2c[nH]c3ncccc23)CC1

RED-RED-10c9212c-38
0.280

View
CC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12

NIC-BIO-174c9b04-1
0.279

View
O=C(Cc1c[nH]c2ncccc12)NC1(C(=O)O)CCOC1

MAR-TRE-3159af1a-76
0.278

View
CCC(c1ccncc1)N(C)C(=O)Cc1c[nH]c2ncccc12

RED-RED-10c9212c-49
0.278

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

MAR-TRE-7f7bb9f0-90
0.277

View
N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)cc1

TRY-UNI-1fd04853-8
0.276

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NS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CCCC2

TAM-UNI-c140e31a-17
0.275

View
CN1CCN(C(=O)C(CO)c2c[nH]c3ncccc23)CC1

NIC-BIO-5044b423-1
0.273

View
CN1CCC(NC(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-3
0.273

View
O=C(Cc1c[nH]c2ncccc12)NCc1ccc(Cl)cn1

TRY-UNI-1fd04853-11
0.273

View
O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Cl)c1

TRY-UNI-1fd04853-5
0.273

View
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(CO)C1

NIC-BIO-ec630548-1
0.272

View
O=C(Cc1c[nH]c2ncccc12)N1CCS(=O)(=O)CC1

IND-SYN-6c8299e8-5
0.271

View
O=C(Cc1c[nH]c2ncccc12)N1CCS(=O)(=O)CC1

IND-SYN-3aa4e743-1
0.271

View
CN1CCN(C(=O)Nc2c[nH]c3ncccc23)CC1

SID-ELM-1f105489-9
0.271

View
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)c2cc(S(N)(=O)=O)ccc21

ASH-UNK-40b46b30-18
0.270

View
O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1

TRY-UNI-1fd04853-9
0.270

View
CC(=O)OCC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12

NIC-BIO-2722da07-1
0.269

View
CC1CN(C(=O)Cc2c[nH]c3ncccc23)CC(C(=O)O)O1

MAR-TRE-3159af1a-40
0.269

View
CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-6c8299e8-11
0.268

View
CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-64980207-1
0.268

View
CS(=O)(=O)NCCC(C(=O)Cc1c[nH]c2ncccc12)C1CCCCC1

ZAC-WAB-2baeb60f-1
0.268

View
CS(=O)(=O)NCCC(C(=O)Cc1c[nH]c2ncccc12)C1CCCCC1

ZAC-WAB-d55a3c2e-1
0.268

View
O=C(Cc1c[nH]c2ncccc12)NC1CCNCC1

NIC-BIO-25446079-1
0.267

View
NC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-2
0.267

View
CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CC2)CC1

NIC-BIO-174c9b04-2
0.267

View
O=C(Cc1c[nH]c2ncccc12)N1CCN2CCC2C1

SAD-SAT-f25ee457-5
0.267

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

KEI-TRE-d5e2018a-84
0.266

View
COc1ccc(N([C@H](C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

MAR-TRE-7f7bb9f0-16
0.264

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

KEI-TRE-d5e2018a-27
0.264

View
N#Cc1cccc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-1
0.264

View
CNC(=O)C1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-ec630548-3
0.263

View
COCC(N)C(=O)N1CCC(c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-69
0.263

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COc1ccc(NS(=O)(=O)c2c[nH]c(C(=O)Nc3cccnc3)c2)cc1Cl

MAR-TRE-2fd8122f-11
0.263

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NS(=O)(=O)c1ccc2c(c1)CCCCN2C(=O)Cc1c[nH]c2ncccc12

TAM-UNI-c140e31a-18
0.262

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

MAR-TRE-d0525fbf-92
0.260

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

KEI-TRE-d5e2018a-95
0.260

View
COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.258

View
N#Cc1ccccc1NC(=O)Cc1c[nH]c2ncccc12

ANT-DIA-3c79be55-1
0.258

View
COc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-3
0.258

View
N#Cc1cncc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-2
0.258

View
CCC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-29f4a211-2
0.258

View
O=C(Cc1c[nH]c2ncccc12)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

SWA-SYN-6423ea73-4
0.258

View
O=C(Cc1c[nH]c2ncccc12)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

SWA-SYN-d2e6fa14-4
0.258

View
CS(=O)(=O)NCCC(C(=O)CCc1c[nH]c2ncccc12)C1CCCCC1

ZAC-WAB-86e8bacf-1
0.257

View
Cc1c(Cl)cc(S(=O)(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cc1[N+](=O)[O-]

RED-RED-10c9212c-21
0.257

View
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COC3CCN(C(=O)CCl)CC3C)cc2)cc1

DAV-UNK-07f953a2-2
0.257

View
COc1ccc(S(=O)(=O)NCC#N)cc1

MAR-TRE-0fda4e82-41
0.257

View
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1

MAT-POS-b5746674-56
0.256

View
FC(F)(F)c1ccc(Cc2c[nH]c3ncccc23)cc1

JON-UNI-57097b3f-2
0.256

View
CC1C(C(=O)O)CCCN1C(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-37
0.255

View
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(=O)O)C1

NIC-BIO-ec630548-2
0.255

View
CCc1n[nH]c(=O)c(-c2nc(-c3c[nH]c4ncccc34)cs2)c1CC

RED-RED-10c9212c-10
0.255

View
Cc1nn(C)c(C)c1C1CCCN1C(=O)c1c[nH]c2ncccc12

COM-UCB-1ef4e90e-19
0.255

View
COc1cc(Cl)cc(CS(=O)(=O)Nc2cccnc2)c1

AGN-NEW-891393a6-4
0.253

View
C=CC(=O)NC(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-7
0.253

View
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(N)=O)C1

NIC-BIO-ec630548-4
0.253

View
CC(=O)OCC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-96ee2ca4-1
0.253

View
CC[N+]1([O-])CCN(C(=O)Cc2c[nH]c3ncccc23)c2cc(S(N)(=O)=O)ccc21

ASH-UNK-40b46b30-14
0.252

View
CC(=O)NCCc1c[nH]c2c(C(=O)Cc3c[nH]c4ncccc34)c(CCNS(C)(=O)=O)ccc12

SHR-UNK-cde60afe-1
0.252

View
O=C(Cc1c[nH]c2ncccc12)NCC1(C(=O)O)CCCCC1

MAR-TRE-3159af1a-41
0.250

View
O=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCNCC1

MAR-TRE-3159af1a-60
0.250

View
CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CCCCC2)CC1

NIC-BIO-174c9b04-3
0.250

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 25 Jun 2020 23:42:19 +0000