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MMsINC code: MMs03778058

Type: Neutral
Formula: C₁₅H₁₂ClNO₃S

SMILES:

Clc1ccc(SC(NC(=O)c2ccccc2)C(O)=O)cc1

InChI:

InChI=1/C15H12ClNO3S/c16-11-6-8-12(9-7-11)21-14(15(19)20)17-13(18)10-4-2-1-3-5-10/h1-9,14H,(H,17,18)(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8412 kcal/mol

Physical Properties
Molecular Weight: 321.784 g/mol	logS: -4.95761	SlogP: 3.2728	Reactive groups: 0

Topological Properties
Globularity: 0.0733111	Sterimol/B1: 3.45066	Sterimol/B2: 3.85261	Sterimol/B3: 4.17966
Sterimol/B4: 5.69787	Sterimol/L: 17.4989

Surface and Volume Properties
Accessible surface: 543.254	Positive charged surface: 226.013	Negative charged surface: 317.241	Volume: 278.75
Hydrophobic surface: 392.138	Hydrophilic surface: 151.116

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03778059
PUBCHEM-ZINC06514655