MMsINC Database Search


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

MMsINC code: MMs00079013

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S₂

SMILES:

s1c2c(nc1C)cc(NS(=O)(=O)c1ccc(cc1)C)cc2

InChI:

InChI=1/C15H14N2O2S2/c1-10-3-6-13(7-4-10)21(18,19)17-12-5-8-15-14(9-12)16-11(2)20-15/h3-9,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0798 kcal/mol

Physical Properties
Molecular Weight: 318.421 g/mol	logS: -4.19804	SlogP: 3.71394	Reactive groups: 0

Topological Properties
Globularity: 0.143112	Sterimol/B1: 2.094	Sterimol/B2: 3.83643	Sterimol/B3: 3.90311
Sterimol/B4: 8.07888	Sterimol/L: 14.2244

Surface and Volume Properties
Accessible surface: 534.119	Positive charged surface: 276.903	Negative charged surface: 257.216	Volume: 280.875
Hydrophobic surface: 432.732	Hydrophilic surface: 101.387

Pharmacophoric Properties
Hydrogen bond donors: 1	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.