Molecule Details

JON-UIO-d041ac75-1 View Submission
O=C(Sc1cncc(Br)c1)c1ccccc1
Molecular Properties
SMILES:
O=C(Sc1cncc(Br)c1)c1ccccc1
MW: 292.95
Fraction sp3: 0.0
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 29.96
cLogP: 3.78
Covalent Warhead: ✗
Covalent Fragment: ✗

aryl_thiocarbonyl

thioester

thioester

Thiocarboxylic acids and their derivatives

Filter9_metal

aryl bromide

reactive_carbonyls

O=C(Sc1cncc(F)c1)c1ccccc1

JON-UIO-d041ac75-2
0.627

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NC(=O)Oc1c(Br)cccc1C(=O)Sc1cncc(Br)c1

JON-UIO-d041ac75-10
0.470

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Nc1cc2cccc(C(=O)Sc3cncc(Br)c3)c2c(N)n1

JON-UIO-d041ac75-7
0.423

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O=C(Oc1cncc(Br)c1)c1ccccn1

MAR-LAB-ca4662a6-10
0.303

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NNc1cccc(C(=O)Oc2cncc(Br)c2)c1

JON-UIO-d041ac75-4
0.292

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O=C(Oc1cncc(Br)c1)c1ccccc1P

JON-UIO-d041ac75-3
0.275

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NC(N)(O)c1cccc(C(=O)Oc2cncc(Br)c2)c1

JON-UIO-d041ac75-8
0.270

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O=C(CF)Oc1cncc(Br)c1

JON-UIO-d041ac75-12
0.267

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NNNS(=O)(=O)c1cccc(C(=O)Oc2cncc(Br)c2)c1

JON-UIO-d041ac75-11
0.247

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Nc1cc2cccc(C(=O)Sc3cncc(F)c3)c2c(O)n1

JON-UIO-d041ac75-6
0.244

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O=C(c1cncc(Br)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-86
0.236

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O=C(c1ccc(-c2ccc(Cl)cc2)o1)C(F)(F)c1cncc(Br)c1

MAD-UNK-2e40074f-1
0.235

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O=C(c1ccc(-c2ccc(Cl)cc2)o1)C(F)(F)c1cncc(Br)c1

MAD-UNK-1ae5b2f6-1
0.235

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

GIA-UNK-d2defdc3-2
0.232

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N=C(N)Cc1cnccc1CC(=O)c1ccccc1

ERI-WAB-56c49854-1
0.229

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COc1ccc(OC(=O)c2ccccc2)c(C(C)=O)c1

LYN-UNI-7bb260d6-12
0.229

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O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.228

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O=C(Nc1ccccc1)Nc1cnccc1Oc1cccc(Br)c1

WIL-UNI-5578df48-13
0.226

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Brc1cccnc1

MAK-UNK-2c1752f0-3
0.224

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Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.224

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O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.224

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NC(C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-919546f0-2
0.224

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N[C@H](C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-f481d203-4
0.224

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N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-f481d203-3
0.224

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cccc(Br)c1

MAR-TRE-4f781e27-74
0.224

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Br)c1

LON-WEI-adc59df6-54
0.224

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Cc1noc(CC(NC(=O)NC(c2cncc(Br)c2)C2CC2)c2ccccc2)n1

BAR-COM-4e090d3a-46
0.223

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O=C(NCC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-4
0.222

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O=C(NCC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-6
0.221

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.221

View
C=C(C(=O)Nc1ccccc1)c1cccnc1

BEN-DND-031a96cc-8
0.221

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CNc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-6
0.221

View
O=C(/C=C/c1cnc2ccccc2n1)c1ccccc1

DRV-DNY-ae159ed1-1
0.219

View
O=C(NC1COCC1C(=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-41
0.218

View
O=C(/C=C/c1ccccc1)c1ccccc1

DAV-IMP-59dd6621-12
0.217

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-13f611db-2
0.216

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O=C(NC(C(=O)O)c1cccc(Br)c1)c1cncnc1

MAR-TRE-92684b97-35
0.216

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-3ab97369-14
0.216

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc(Br)c1

DRV-DNY-ae159ed1-10
0.215

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CN(C)c1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-7
0.214

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O=C(OCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-75
0.213

View
O=C(NC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-8
0.213

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O=C(CCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-52
0.213

View
O=C(NCc1csc(CNC(=O)c2ccccc2)n1)c1cncnc1

MAR-TRE-8190bb11-40
0.212

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Nc1cncc(OC(=O)c2cccc(N)c2)c1

JON-UIO-56032f80-1
0.211

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O=C(C(Br)Br)C(Nc1ccccc1)C(O)c1ccc(Br)cc1

GGM-FNM-12cd6902-1
0.211

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O=C(NC1(c2ccccc2)CCOC1)c1cncnc1

MAR-TRE-4f781e27-33
0.211

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O=C(Cc1cccc(Br)c1)Nc1cncc2ccccc12

PET-UNK-c9c1e0d8-1
0.210

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O=S(=O)(COc1cncc(Br)c1)NP

JON-UIO-d041ac75-13
0.209

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Cc1c(N)cncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-8
0.208

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.208

View
CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(Br)cc1

MAR-TRE-4f781e27-78
0.208

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.208

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O=C(Nc1ccccc1)Nc1cnccc1NC(=O)C(F)(F)F

WIL-UNI-5578df48-12
0.208

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O=C(Nc1ccccc1)Nc1cnccc1Sc1ccc(Cl)cc1

WIL-UNI-5578df48-9
0.207

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O=C(Nc1cncc2ccccc12)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-6
0.207

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CC(=O)CCc1ccccc1CC(=O)c1ccccc1

ERI-WAB-212bafa6-1
0.206

View
O=C(Br)C(=O)C(Nc1ccccc1)C(O)(O)c1ccc(Br)cc1

GGM-FNM-12cd6902-2
0.205

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Nc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-5
0.205

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O=C1C(=O)N(Cc2ccccc2)c2cc(Br)ccc21

LOR-NEU-c8f11034-9
0.205

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O=C(CCS(=O)(=O)Cc1ccccc1)Nc1cccnc1

MAR-TRE-04c86cea-97
0.205

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-18
0.205

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Br)cc21

MAT-POS-11b63608-1
0.204

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Br)ccc2N1

MAT-POS-8d5af1ef-1
0.204

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C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.203

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C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.203

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CSCCC(C(=O)O)N(C(C)=O)c1cncnc1

MAR-TRE-85681e92-41
0.203

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CC(C)CCc1ccccc1CC(=O)c1ccccc1

ERI-WAB-212bafa6-2
0.203

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O=C(O)C(Nc1cncnc1)C(O)c1ccccc1

MAR-TRE-85681e92-49
0.203

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.203

View
CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.203

View
NC[C@@H](CCc1cncc(CO)c1)c1ccccc1

CHA-KIN-6a7389f6-1
0.203

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Nc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-1
0.203

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O=C(NC(C(=O)O)c1ccccc1Br)c1cncnc1

MAR-TRE-92684b97-50
0.203

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O=C(NC1(c2ccccc2)CCNC1)c1cncnc1

MAR-TRE-4f781e27-21
0.203

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O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1

CHR-SOS-7098f804-14
0.203

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O=C(NCCCNC(=O)c1cc(-c2ccccc2)[nH]n1)c1ccccc1

AAR-UNI-c25c2f1e-60
0.203

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-8190bb11-74
0.203

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O=C(Nc1cnccc1-c1ccccc1)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-7
0.202

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CC(C)(C)c1ccc(N(C(=O)c2ccccc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-11
0.202

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O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.200

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CCC(C(=O)Nc1cccnc1)N(c1ccccc1)S(C)(=O)=O

KEI-TRE-d5e2018a-81
0.200

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Cc1c(N)cncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-14
0.200

View
O=C(Cc1cncc2ccccc12)Nc1ccccc1

DAR-DIA-23aa0b97-20
0.200

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CCc1nnnn1-c1ccccc1NC(=O)C1(c2cncc(Br)c2)CC1

BAR-COM-4e090d3a-16
0.200

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.200

View
O=C(Cc1ccccc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-1
0.200

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COc1cc(C(=O)Nc2cncc3ccccc23)cc(OC)c1C

UNK-UNK-2ede4078-34
0.200

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O=C(O)c1cccc(N(C(=O)Nc2cccnc2)c2ccccc2)c1

EMI-TUK-a58865cc-3
0.200

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccccc1Br

MAR-TRE-4f781e27-32
0.200

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CC(NC(=O)c1cncnc1)c1cccc(NC(=O)c2ccccc2)c1

MAR-TRE-9d18ae8c-9
0.200

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Cc1c(O)cncc1NC(=O)C(C)c1ccccc1

BEN-DND-93268d01-16
0.200

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CC1

CHR-SOS-1f323c23-10
0.200

View
O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-2
0.198

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COCCn1cc(CCNC(=O)c2cncc(Br)c2)c2cccnc21

MAR-TRE-3159af1a-38
0.198

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CCc1cnc2[nH]cc(CCNC(=O)c3ccccc3)c2c1

ROM-UNK-ef52a3c9-4
0.198

View
Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccccc1

CHR-SOS-363cfb78-7
0.198

View
O=C(NCCc1cncc(Nc2ccccc2Nc2ccccc2)c1)Nc1ccccc1

WES-WAB-6f418dc2-1
0.198

View
O=C(O)Cc1ccccc1CS(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-73
0.197

View
O=C(O)c1ccc2c(c1)CC(NC(=O)c1cncnc1)C2

MAR-TRE-9d18ae8c-78
0.197

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Discussion:

Contributor: Jonas Verhellen, UiO - Wed, 19 Aug 2020 21:23:19 +0000