MMsINC Database Search


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

MMsINC code: MMs02191050

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(N)cc2)cc1

InChI:

InChI=1/C12H11ClN2O2S/c13-9-1-7-12(8-2-9)18(16,17)15-11-5-3-10(14)4-6-11/h1-8,15H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1472 kcal/mol

Physical Properties
Molecular Weight: 282.751 g/mol	logS: -3.50189	SlogP: 2.723	Reactive groups: 0

Topological Properties
Globularity: 0.213309	Sterimol/B1: 2.47414	Sterimol/B2: 5.06307	Sterimol/B3: 5.25301
Sterimol/B4: 5.28935	Sterimol/L: 12.1964

Surface and Volume Properties
Accessible surface: 462.815	Positive charged surface: 221.519	Negative charged surface: 241.296	Volume: 237.125
Hydrophobic surface: 320.962	Hydrophilic surface: 141.853

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.