MMsINC Database Search


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

MMsINC code: MMs03083725

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂S

SMILES:

Clc1cc(N)c(S(=O)(=O)Nc2ccccc2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1304 kcal/mol

Physical Properties
Molecular Weight: 296.778 g/mol	logS: -3.66236	SlogP: 3.03142	Reactive groups: 0

Topological Properties
Globularity: 0.141859	Sterimol/B1: 3.17825	Sterimol/B2: 3.33839	Sterimol/B3: 4.47399
Sterimol/B4: 6.04646	Sterimol/L: 13.4251

Surface and Volume Properties
Accessible surface: 476.649	Positive charged surface: 219.053	Negative charged surface: 257.595	Volume: 251
Hydrophobic surface: 366.716	Hydrophilic surface: 109.933

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.