MMsINC Database Search


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

MMsINC code: MMs02552864

Type: Ionized
Formula: C₁₃H₉N₂O₂S-

SMILES:

s1cc(nc1-c1c2c([nH]c1)cccc2)CC(=O)[O-]

InChI:

InChI=1/C13H10N2O2S/c16-12(17)5-8-7-18-13(15-8)10-6-14-11-4-2-1-3-9(10)11/h1-4,6-7,14H,5H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2992 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -3.67431	SlogP: 1.58377	Reactive groups: 0

Topological Properties
Globularity: 0.0183137	Sterimol/B1: 2.49479	Sterimol/B2: 2.94367	Sterimol/B3: 3.08565
Sterimol/B4: 5.96761	Sterimol/L: 14.8605

Surface and Volume Properties
Accessible surface: 457.231	Positive charged surface: 207.607	Negative charged surface: 243.854	Volume: 227.875
Hydrophobic surface: 308.046	Hydrophilic surface: 149.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02552863
OAKWOOD-ZINC04299267