MMsINC Database Search


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MMsINC code: MMs00102595

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂S

SMILES:

Clc1cc(N)ccc1NS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C13H13ClN2O2S/c1-9-2-5-11(6-3-9)19(17,18)16-13-7-4-10(15)8-12(13)14/h2-8,16H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1863 kcal/mol

Physical Properties
Molecular Weight: 296.778 g/mol	logS: -3.97581	SlogP: 3.03142	Reactive groups: 0

Topological Properties
Globularity: 0.18249	Sterimol/B1: 2.43609	Sterimol/B2: 4.32983	Sterimol/B3: 4.54219
Sterimol/B4: 7.54052	Sterimol/L: 12.5207

Surface and Volume Properties
Accessible surface: 485.224	Positive charged surface: 242.033	Negative charged surface: 243.191	Volume: 254
Hydrophobic surface: 346.848	Hydrophilic surface: 138.376

Pharmacophoric Properties
Hydrogen bond donors: 2	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.