MMsINC Database Search


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

MMsINC code: MMs00853816

Type: Neutral
Formula: C₁₅H₁₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(O)cc1)c1c2ncccc2ccc1

InChI:

InChI=1/C15H12N2O3S/c18-13-8-6-12(7-9-13)17-21(19,20)14-5-1-3-11-4-2-10-16-15(11)14/h1-10,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3216 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -3.27331	SlogP: 2.7412	Reactive groups: 0

Topological Properties
Globularity: 0.268735	Sterimol/B1: 2.46264	Sterimol/B2: 3.26912	Sterimol/B3: 5.81469
Sterimol/B4: 6.96985	Sterimol/L: 12.8707

Surface and Volume Properties
Accessible surface: 486.288	Positive charged surface: 268.955	Negative charged surface: 212.889	Volume: 262.125
Hydrophobic surface: 355.457	Hydrophilic surface: 130.831

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.