MMsINC Database Search


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

MMsINC code: MMs02522008

Type: Neutral
Formula: C₁₃H₁₃NO₂S₂

SMILES:

S(C)c1ccccc1NS(=O)(=O)c1ccccc1

InChI:

InChI=1/C13H13NO2S2/c1-17-13-10-6-5-9-12(13)14-18(15,16)11-7-3-2-4-8-11/h2-10,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1643 kcal/mol

Physical Properties
Molecular Weight: 279.384 g/mol	logS: -4.06812	SlogP: 3.2093	Reactive groups: 0

Topological Properties
Globularity: 0.29505	Sterimol/B1: 2.52719	Sterimol/B2: 3.7713	Sterimol/B3: 5.33106
Sterimol/B4: 7.31194	Sterimol/L: 11.5286

Surface and Volume Properties
Accessible surface: 467.414	Positive charged surface: 225.948	Negative charged surface: 241.466	Volume: 248.125
Hydrophobic surface: 360.676	Hydrophilic surface: 106.738

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.