MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00500134

Type: Neutral
Formula: C₁₂H₁₂ClNO₂S₂

SMILES:

Clc1cc(NS(=O)(=O)c2cc(sc2C)C)ccc1

InChI:

InChI=1/C12H12ClNO2S2/c1-8-6-12(9(2)17-8)18(15,16)14-11-5-3-4-10(13)7-11/h3-7,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2358 kcal/mol

Physical Properties
Molecular Weight: 301.818 g/mol	logS: -4.06154	SlogP: 3.81914	Reactive groups: 0

Topological Properties
Globularity: 0.28698	Sterimol/B1: 2.66317	Sterimol/B2: 3.47146	Sterimol/B3: 4.99294
Sterimol/B4: 7.15829	Sterimol/L: 11.1672

Surface and Volume Properties
Accessible surface: 476.803	Positive charged surface: 198.603	Negative charged surface: 278.2	Volume: 251.625
Hydrophobic surface: 401.625	Hydrophilic surface: 75.178

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.