MMsINC Database Search


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

MMsINC code: MMs03069396

Type: Ionized
Formula: C₁₃H₉N₂O₂S-

SMILES:

S1C=C(n2cc(nc12)C(=O)[O-])c1ccccc1C

InChI:

InChI=1/C13H10N2O2S/c1-8-4-2-3-5-9(8)11-7-18-13-14-10(12(16)17)6-15(11)13/h2-7H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1824 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -4.02209	SlogP: 1.32471	Reactive groups: 0

Topological Properties
Globularity: 0.15967	Sterimol/B1: 2.30231	Sterimol/B2: 2.99396	Sterimol/B3: 5.04803
Sterimol/B4: 6.19992	Sterimol/L: 13.2248

Surface and Volume Properties
Accessible surface: 447.621	Positive charged surface: 186.204	Negative charged surface: 261.418	Volume: 229.875
Hydrophobic surface: 311.476	Hydrophilic surface: 136.145

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03069395
PUBCHEM-ZINC03748986