MMsINC Database Search


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MMsINC code: MMs00125079

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C13H13ClN2O2S/c1-9-3-5-12(7-10(9)2)19(17,18)16-13-6-4-11(14)8-15-13/h3-8H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0391 kcal/mol

Physical Properties
Molecular Weight: 296.778 g/mol	logS: -3.78197	SlogP: 3.15264	Reactive groups: 0

Topological Properties
Globularity: 0.138899	Sterimol/B1: 2.46347	Sterimol/B2: 5.03832	Sterimol/B3: 5.26274
Sterimol/B4: 5.93923	Sterimol/L: 12.7341

Surface and Volume Properties
Accessible surface: 481.188	Positive charged surface: 225.02	Negative charged surface: 256.167	Volume: 255.25
Hydrophobic surface: 390.838	Hydrophilic surface: 90.35

Pharmacophoric Properties
Hydrogen bond donors: 1	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.