MMsINC Database Search


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MMsINC code: MMs00837657

Type: Neutral
Formula: C₁₃H₁₂ClNO₃S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(cc2)C)ccc1O

InChI:

InChI=1/C13H12ClNO3S/c1-9-2-5-11(6-3-9)19(17,18)15-10-4-7-13(16)12(14)8-10/h2-8,15-16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7491 kcal/mol

Physical Properties
Molecular Weight: 297.762 g/mol	logS: -3.89298	SlogP: 3.15482	Reactive groups: 0

Topological Properties
Globularity: 0.145319	Sterimol/B1: 2.7939	Sterimol/B2: 3.66812	Sterimol/B3: 3.78829
Sterimol/B4: 7.18939	Sterimol/L: 13.4805

Surface and Volume Properties
Accessible surface: 479.233	Positive charged surface: 236.582	Negative charged surface: 242.651	Volume: 251
Hydrophobic surface: 352.724	Hydrophilic surface: 126.509

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.