MMsINC Database Search


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

MMsINC code: MMs01589612

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂S

SMILES:

Clc1ccccc1S(=O)(=O)NC(C)c1ccncc1

InChI:

InChI=1/C13H13ClN2O2S/c1-10(11-6-8-15-9-7-11)16-19(17,18)13-5-3-2-4-12(13)14/h2-10,16H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9179 kcal/mol

Physical Properties
Molecular Weight: 296.778 g/mol	logS: -2.79412	SlogP: 2.87	Reactive groups: 0

Topological Properties
Globularity: 0.123763	Sterimol/B1: 2.16919	Sterimol/B2: 3.72152	Sterimol/B3: 4.8691
Sterimol/B4: 5.82776	Sterimol/L: 13.8045

Surface and Volume Properties
Accessible surface: 477.706	Positive charged surface: 253.282	Negative charged surface: 224.424	Volume: 255.875
Hydrophobic surface: 378.584	Hydrophilic surface: 99.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.