MMsINC Database Search


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MMsINC code: MMs00234075

Type: Neutral
Formula: C₁₇H₁₂ClN₃O₃S

SMILES:

Clc1ccc(cc1)\C=C/1\SC(=O)N(CC(=O)Nc2cccnc2)C\1=O

InChI:

InChI=1/C17H12ClN3O3S/c18-12-5-3-11(4-6-12)8-14-16(23)21(17(24)25-14)10-15(22)20-13-2-1-7-19-9-13/h1-9H,10H2,(H,20,22)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2167 kcal/mol

Physical Properties
Molecular Weight: 373.82 g/mol	logS: -4.45725	SlogP: 3.41	Reactive groups: 0

Topological Properties
Globularity: 0.0658873	Sterimol/B1: 2.33983	Sterimol/B2: 2.83744	Sterimol/B3: 4.95354
Sterimol/B4: 6.04908	Sterimol/L: 19.1813

Surface and Volume Properties
Accessible surface: 588.803	Positive charged surface: 298.56	Negative charged surface: 290.243	Volume: 316.125
Hydrophobic surface: 425.163	Hydrophilic surface: 163.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.