MMsINC Database Search


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MMsINC code: MMs00735217

Type: Neutral
Formula: C₁₂H₉Cl₂NO₂S

SMILES:

Clc1cc(S(=O)(=O)Nc2ccccc2)ccc1Cl

InChI:

InChI=1/C12H9Cl2NO2S/c13-11-7-6-10(8-12(11)14)18(16,17)15-9-4-2-1-3-5-9/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8597 kcal/mol

Physical Properties
Molecular Weight: 302.181 g/mol	logS: -4.5153	SlogP: 3.7942	Reactive groups: 0

Topological Properties
Globularity: 0.262767	Sterimol/B1: 3.53883	Sterimol/B2: 3.70028	Sterimol/B3: 4.27117
Sterimol/B4: 6.3227	Sterimol/L: 12.0838

Surface and Volume Properties
Accessible surface: 468.655	Positive charged surface: 176.123	Negative charged surface: 292.532	Volume: 241.25
Hydrophobic surface: 387.502	Hydrophilic surface: 81.153

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.