MMsINC Database Search


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

MMsINC code: MMs01400116

Type: Neutral
Formula: C₁₃H₁₂N₂O₂S₂

SMILES:

s1cccc1CN(S(=O)(=O)c1ccc(cc1)C#N)C

InChI:

InChI=1/C13H12N2O2S2/c1-15(10-12-3-2-8-18-12)19(16,17)13-6-4-11(9-14)5-7-13/h2-8H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7772 kcal/mol

Physical Properties
Molecular Weight: 292.383 g/mol	logS: -3.22394	SlogP: 2.70688	Reactive groups: 0

Topological Properties
Globularity: 0.0707451	Sterimol/B1: 2.02551	Sterimol/B2: 3.1503	Sterimol/B3: 4.31287
Sterimol/B4: 6.20224	Sterimol/L: 16.6024

Surface and Volume Properties
Accessible surface: 492.177	Positive charged surface: 243.853	Negative charged surface: 248.324	Volume: 259.5
Hydrophobic surface: 359.919	Hydrophilic surface: 132.258

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.