MMsINC Database Search


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MMsINC code: MMs01242204

Type: Neutral
Formula: C₁₃H₁₂ClNO₃S

SMILES:

Clc1cc(O)ccc1NS(=O)(=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9333 kcal/mol

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

Topological Properties
Globularity: 0.186007	Sterimol/B1: 2.63538	Sterimol/B2: 4.36597	Sterimol/B3: 4.52995
Sterimol/B4: 7.23902	Sterimol/L: 12.7624

Surface and Volume Properties
Accessible surface: 479.492	Positive charged surface: 227.594	Negative charged surface: 251.899	Volume: 250.25
Hydrophobic surface: 350.597	Hydrophilic surface: 128.895

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.