MMsINC Database Search


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MMsINC code: MMs02586312

Type: Neutral
Formula: C₁₃H₁₂ClNO₃S

SMILES:

Clc1cc(NS(=O)(=O)c2ccccc2C)ccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1718 kcal/mol

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

Topological Properties
Globularity: 0.283623	Sterimol/B1: 2.18074	Sterimol/B2: 3.4379	Sterimol/B3: 5.15153
Sterimol/B4: 6.77643	Sterimol/L: 11.7232

Surface and Volume Properties
Accessible surface: 466.982	Positive charged surface: 219.039	Negative charged surface: 247.944	Volume: 250.75
Hydrophobic surface: 348.652	Hydrophilic surface: 118.33

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.