MMsINC Database Search


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MMsINC code: MMs01223081

Type: Neutral
Formula: C₁₃H₁₂ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7781 kcal/mol

Physical Properties
Molecular Weight: 297.762 g/mol	logS: -3.57953	SlogP: 3.15482	Reactive groups: 0

Topological Properties
Globularity: 0.211075	Sterimol/B1: 2.18347	Sterimol/B2: 3.02033	Sterimol/B3: 4.78523
Sterimol/B4: 7.84121	Sterimol/L: 12.6381

Surface and Volume Properties
Accessible surface: 480.26	Positive charged surface: 234.818	Negative charged surface: 245.442	Volume: 249.875
Hydrophobic surface: 345.807	Hydrophilic surface: 134.453

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.