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MMsINC code: MMs01014683

Type: Neutral
Formula: C₁₆H₁₂ClNO₂S

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(O)=O)cc(cc3)C)cc1

InChI:

InChI=1/C16H12ClNO2S/c1-9-2-7-12-13(8-9)18-14(16(19)20)15(12)21-11-5-3-10(17)4-6-11/h2-8,18H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7919 kcal/mol

Physical Properties
Molecular Weight: 317.796 g/mol	logS: -5.85057	SlogP: 4.97912	Reactive groups: 0

Topological Properties
Globularity: 0.126874	Sterimol/B1: 3.21502	Sterimol/B2: 3.99666	Sterimol/B3: 4.59671
Sterimol/B4: 7.53889	Sterimol/L: 14.1422

Surface and Volume Properties
Accessible surface: 529.404	Positive charged surface: 242.927	Negative charged surface: 283.973	Volume: 279
Hydrophobic surface: 417.918	Hydrophilic surface: 111.486

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs01014684
CHEMDIV-ZINC06751637