MMsINC Database Search


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

MMsINC code: MMs01379908

Type: Neutral
Formula: C₁₃H₁₂N₂O₄S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H12N2O4S/c16-13(17)11-4-1-5-12(7-11)20(18,19)15-9-10-3-2-6-14-8-10/h1-8,15H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3627 kcal/mol

Physical Properties
Molecular Weight: 292.315 g/mol	logS: -1.70202	SlogP: 1.5247	Reactive groups: 0

Topological Properties
Globularity: 0.105346	Sterimol/B1: 2.44826	Sterimol/B2: 3.48899	Sterimol/B3: 5.54433
Sterimol/B4: 6.20225	Sterimol/L: 15.2696

Surface and Volume Properties
Accessible surface: 496.395	Positive charged surface: 280.253	Negative charged surface: 216.142	Volume: 248.125
Hydrophobic surface: 301.689	Hydrophilic surface: 194.706

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01379909
ENAMINE-ZINC03336142