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MMsINC code: MMs03912532

Type: Neutral
Formula: C₁₄H₁₂ClNO₄S

SMILES:

Clc1cccc(C(O)=O)c1NS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C14H12ClNO4S/c1-9-5-7-10(8-6-9)21(19,20)16-13-11(14(17)18)3-2-4-12(13)15/h2-8,16H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5003 kcal/mol

Physical Properties
Molecular Weight: 325.772 g/mol	logS: -4.22433	SlogP: 3.14742	Reactive groups: 0

Topological Properties
Globularity: 0.27504	Sterimol/B1: 3.14093	Sterimol/B2: 3.32548	Sterimol/B3: 5.07359
Sterimol/B4: 6.37633	Sterimol/L: 12.4914

Surface and Volume Properties
Accessible surface: 484.57	Positive charged surface: 241.266	Negative charged surface: 243.304	Volume: 268
Hydrophobic surface: 352.462	Hydrophilic surface: 132.108

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03912533
SIAL-ZINC00401232