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MMsINC code: MMs01035632

Type: Neutral
Formula: C₁₈H₁₂ClNO₃S

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(sc1C(O)=O)-c1ccccc1

InChI:

InChI=1/C18H12ClNO3S/c19-13-8-4-7-12(9-13)17(21)20-14-10-15(24-16(14)18(22)23)11-5-2-1-3-6-11/h1-10H,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.437 kcal/mol

Physical Properties
Molecular Weight: 357.817 g/mol	logS: -6.26041	SlogP: 5.019	Reactive groups: 0

Topological Properties
Globularity: 0.00049159	Sterimol/B1: 2.19669	Sterimol/B2: 2.21882	Sterimol/B3: 3.24193
Sterimol/B4: 8.54023	Sterimol/L: 17.054

Surface and Volume Properties
Accessible surface: 576.309	Positive charged surface: 237.605	Negative charged surface: 338.704	Volume: 306.875
Hydrophobic surface: 458.702	Hydrophilic surface: 117.607

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01035633
CHEMDIV-ZINC06808150