MMsINC Database Search


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MMsINC code: MMs00120988

Type: Neutral
Formula: C₁₃H₁₂ClNO₂S

SMILES:

Clc1ccccc1NS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C13H12ClNO2S/c1-10-6-8-11(9-7-10)18(16,17)15-13-5-3-2-4-12(13)14/h2-9,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6619 kcal/mol

Physical Properties
Molecular Weight: 281.763 g/mol	logS: -4.25493	SlogP: 3.44922	Reactive groups: 0

Topological Properties
Globularity: 0.206725	Sterimol/B1: 2.91257	Sterimol/B2: 4.38941	Sterimol/B3: 4.52452
Sterimol/B4: 6.83173	Sterimol/L: 11.8959

Surface and Volume Properties
Accessible surface: 465.26	Positive charged surface: 212.9	Negative charged surface: 252.361	Volume: 243.875
Hydrophobic surface: 388.439	Hydrophilic surface: 76.821

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.