MMsINC Database Search


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MMsINC code: MMs00831022

Type: Neutral
Formula: C₁₃H₁₂ClNO₂S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(cc2)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7064 kcal/mol

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

Topological Properties
Globularity: 0.157911	Sterimol/B1: 3.01727	Sterimol/B2: 3.68252	Sterimol/B3: 3.68773
Sterimol/B4: 6.80731	Sterimol/L: 13.5207

Surface and Volume Properties
Accessible surface: 469.481	Positive charged surface: 222.382	Negative charged surface: 247.099	Volume: 244.625
Hydrophobic surface: 387.881	Hydrophilic surface: 81.6

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.