MMsINC Database Search


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

MMsINC code: MMs03617045

Type: Neutral
Formula: C₁₃H₁₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1ccccc1C(OC)=O

InChI:

InChI=1/C13H12N2O4S/c1-19-13(16)11-6-2-3-7-12(11)20(17,18)15-10-5-4-8-14-9-10/h2-9,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8872 kcal/mol

Physical Properties
Molecular Weight: 292.315 g/mol	logS: -2.17031	SlogP: 1.669	Reactive groups: 0

Topological Properties
Globularity: 0.214989	Sterimol/B1: 2.05751	Sterimol/B2: 2.87139	Sterimol/B3: 5.25426
Sterimol/B4: 8.67044	Sterimol/L: 12.0452

Surface and Volume Properties
Accessible surface: 474.559	Positive charged surface: 296.893	Negative charged surface: 177.666	Volume: 249
Hydrophobic surface: 368.65	Hydrophilic surface: 105.909

Pharmacophoric Properties
Hydrogen bond donors: 1	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.