Molecule Details

WIL-NOV-066c4001-1 View Submission
NS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCO1
Molecular Properties
SMILES:
NS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCO1
MW: 284.337
Fraction sp3: 0.42
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 98.49
cLogP: 0.2428
Covalent Warhead: ✗
Covalent Fragment: ✗

Cc1cc(F)ccc1CS(N)(=O)=O

AAR-POS-0daf6b7e-46

View

N#CCNC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-4
0.484

View
O=C(NCC1CCCO1)c1conc1CCl

MAR-TRE-a78003aa-100
0.457

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Cn1ccc(C(=O)NC[C@@H]2CCCO2)n1

AAR-POS-0daf6b7e-23
0.429

View
N#CC1(NC(=O)c2ccccc2S(N)(=O)=O)CC1

WIL-NOV-649f4ed0-3
0.418

View
O=C(NCC1CCCCO1)c1conc1CCl

MAR-TRE-a78003aa-48
0.392

View
CC(C)(C#N)NC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-6
0.388

View
Cn1cc(CCCc2ccccc2)c(C(=O)NC[C@@H]2CCCO2)n1

PAU-UNI-6d15a9f5-1
0.372

View
O=C(NCc1cccc(C(=O)NCC2CCCO2)c1)c1cncnc1

MAR-TRE-799db12b-18
0.360

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CC(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1

MAR-TRE-9c797165-16
0.348

View
CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-13
0.337

View
CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O

LON-WEI-4d77710c-13
0.337

View
CC(C)C(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1

MAR-TRE-9c797165-90
0.333

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CCC(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1

MAR-TRE-67513f76-1
0.333

View
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1OC

MAR-TRE-fd17a9b8-2
0.326

View
COc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-8
0.326

View
CCc1nnc2c(=O)n(CC(=O)NC[C@@H]3CCCO3)c3cccnc3n12

MAR-TRE-7f7bb9f0-34
0.320

View
O=C(NC[C@@H]1CCCO1)c1ccc(NC(=O)N2CCSc3ncccc32)cc1

MAR-TRE-d0525fbf-51
0.320

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O=C(CN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-67513f76-29
0.308

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCC2CCCO2)c2cccnc2)cc1

ALP-POS-88a7a97e-27
0.301

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O=C(NCC1CCCO1)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1

JUL-TUD-06b2044f-58
0.300

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O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)c1cncnc1

MAR-TRE-a9136c7b-38
0.296

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N#CCNC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O

WIL-NOV-649f4ed0-2
0.294

View
O=C(CCCN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-9c797165-50
0.292

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-4b834d9a-28
0.290

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC1CCCO1)c1cccnc1

LON-WEI-adc59df6-32
0.290

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-67513f76-62
0.286

View
Cc1ccc(-n2c(=O)n(CC(=O)NC[C@@H]3CCCO3)c3cccnc32)cc1

MAR-TRE-3e4e6814-60
0.286

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Cc1nc(NCC2CCCO2)sc1C(=O)NCCc1c[nH]c2ccccc12

MAR-TRE-fd17a9b8-25
0.283

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CCC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1

JUA-UNI-b93289a4-1
0.281

View
C=CC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1

JUA-UNI-a9dfaed1-1
0.278

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O=C(CCCCC1SCC2NC(=O)NC21)NCC1CCCO1

MAR-TRE-fd17a9b8-45
0.278

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O=C(NC[C@H]1CCCO1)/C(=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)NC(=O)c1ccccc1

BRU-UNI-248b30bc-18
0.276

View
O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-d0525fbf-32
0.269

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COC(=O)C(CC1CCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-34
0.262

View
CCC(C)(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)Cc1cccs1

MAT-POS-b5746674-13
0.258

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NS(=O)(=O)c1ccc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2c1CCCC2

DAR-DIA-8e329c92-12
0.257

View
O=C(NCCNC(=O)C1CCCO1)c1c[nH]c2ccccc12

MAR-TRE-fd17a9b8-29
0.256

View
Cn1cc2c(n1)C(=O)N(C[C@@H]1CCCO1)CN2CCc1ccccc1

PAU-UNI-6d15a9f5-3
0.253

View
O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccccc1F

WAR-XCH-bdd24732-40
0.250

View
CC(C)(C#N)NC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O

WIL-NOV-649f4ed0-5
0.250

View
NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1

MAT-POS-b5746674-77
0.247

View
N#CC1(NC(=O)c2cc(N3CCOCC3)ccc2S(N)(=O)=O)CC1

WIL-NOV-649f4ed0-1
0.244

View
O=C(NCc1ccno1)c1ccccc1OC1CCCCC1

BAR-COM-4e090d3a-65
0.242

View
CC(O)(CNC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1

WIL-UNI-1faa9b10-13
0.241

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COC(=O)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-7
0.241

View
O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-30
0.240

View
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cncnc1

MAR-TRE-799db12b-64
0.239

View
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-12
0.238

View
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-20
0.238

View
Cc1c(C(C)C(=O)O)ccc2c1[nH]c1ccc(Cl)c(C(C)CNCC3CCCO3)c12

MAK-UNK-230cdef2-3
0.238

View
CCNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-2
0.238

View
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

SAD-SAT-65574d3f-8
0.238

View
O=C(NCc1noc2ccccc12)c1ccccc1OCC1CC1

BAR-COM-4e090d3a-43
0.237

View
CN1CCCc2c(S(N)(=O)=O)ccc(CCNC(=O)c3cc(=O)[nH]c4ccccc34)c21

DAR-DIA-8e329c92-13
0.236

View
Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.236

View
CC(CNCC1CCCO1)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-ffc90da7-4
0.234

View
CC(CNCC1CCCO1)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-c749d764-22
0.234

View
CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCl

MAR-TRE-6a44bbf2-11
0.233

View
Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

MAT-POS-b5746674-37
0.231

View
O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.231

View
Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-59
0.231

View
Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

LON-WEI-4d77710c-59
0.231

View
NCc1cc2c(S(N)(=O)=O)cccc2n1C(=O)N1CCC(O)CC1

HAR-NEW-e34cb1ae-8
0.230

View
O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2ccccc12

MAT-POS-54c4bf04-1
0.229

View
CC(CNCC1CCCO1)N1CCN(C)CC1

MAK-UNK-b1917cc8-4
0.228

View
O=C(NCC1OCCO1)c1conc1CCl

MAR-TRE-a78003aa-88
0.228

View
C[C@H](CNC[C@H]1CCCO1)CN1CCC=C(F)C1

JOH-IMS-65d2d0b5-1
0.227

View
O=C(c1ccccc1)N(CC1CCCCC1)S(=O)(=O)c1ccccc1F

WAR-XCH-bdd24732-37
0.227

View
CC(C)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-5
0.227

View
O=C(NCC1CCC2(CCCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-4
0.227

View
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-6
0.227

View
NS(=O)(=O)c1ccc(N2CCC([C@@H]3CCCO3)CC2)cc1

WAR-XCH-b72a1bbc-18
0.225

View
O=C(NCC1CS(=O)(=O)c2ccccc2O1)c1cncnc1

MAR-TRE-66ac689e-67
0.225

View
CN(C)CCNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-10
0.225

View
NC(=O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1

AAR-POS-0daf6b7e-41
0.224

View
O=C1NCC(CNC(=O)c2conc2CCl)O1

MAR-TRE-a78003aa-56
0.224

View
O=C(Nc1cncc2ccccc12)N(CC1CCCO1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-4
0.223

View
O=C(CCl)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1

MAR-TRE-6a44bbf2-37
0.222

View
NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)CO)CC1

DRV-UNK-dd7f8c68-4
0.222

View
NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)CO)CC1

DRV-UNK-64047f27-5
0.222

View
O=C1NC(=O)C2(CCOC(CNC(=O)c3cncnc3)C2)N1

MAR-TRE-e82e6c98-36
0.222

View
O=C(NC1CCCCC1)N(CC1CCCCC1)S(=O)(=O)c1ccccc1F

WAR-XCH-bdd24732-36
0.222

View
NS(=O)(=O)c1cccc(C(=O)N2CCC(CNC(=O)CCl)CC2)c1

SAD-SAT-89668ff1-2
0.222

View
NS(=O)(=O)c1ccc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc12

DAR-DIA-8e329c92-11
0.222

View
O=C(NCC1CC2(CCO1)NC(=O)N(Cc1ccccc1)C2=O)c1cncnc1

MAR-TRE-799db12b-21
0.221

View
CS(=O)(=O)c1ccccc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-12
0.221

View
CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1

JON-UIO-066ce08b-5
0.221

View
O=C(Nc1ccc(CO)cc1)C1CCCO1

KEN-ILL-f8fa3277-2
0.221

View
CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(N)=O

MAR-TRE-fd17a9b8-33
0.220

View
O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)c1cncnc1

MAR-TRE-66ac689e-47
0.220

View
O=C(Nc1cncc2ccccc12)N(CCC1CCCO1)c1cccc(Cl)c1

MIC-UNK-cdc2493e-2
0.219

View
Nc1ccccc1C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-4b834d9a-64
0.218

View
O=C(NCC1CCC2(CCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-40
0.218

View
C=CC(=O)NCc1ccccc1S(=O)(=O)NC

JUA-UNI-a9dfaed1-3
0.218

View
O=C(NC1CCCCC1NC(=O)c1ccncc1)c1ccccc1

GIA-UNK-d2defdc3-2
0.218

View
O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-31
0.218

View
O=C(NCCCOC1CCCCO1)c1conc1CCl

MAR-TRE-a78003aa-19
0.217

View
NS(=O)(=O)c1ccc(F)c(CNS(=O)(=O)c2ccccc2F)c1

WIL-UNI-1faa9b10-27
0.217

View
NC(=O)c1cc(C(=O)NCC2CCCN2C(=O)c2ccncc2)c[nH]1

WIL-UNI-1faa9b10-55
0.216

View
O=C(NCc1cccc(NC(=O)C2CCCO2)c1)c1cncnc1

MAR-TRE-799db12b-4
0.216

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Discussion:

Contributor: Wilian Cortopassi, Novartis Institutes for BioMedical Research (NIBR) - Fri, 27 Mar 2020 03:29:23 +0000