MMsINC Database Search


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MMsINC code: MMs00112397

Type: Ionized
Formula: C₁₃H₁₂N₃O₂S-

SMILES:

S(CC(=O)[O-])c1nnc(n1CC=C)-c1ccccc1

InChI:

InChI=1/C13H13N3O2S/c1-2-8-16-12(10-6-4-3-5-7-10)14-15-13(16)19-9-11(17)18/h2-7H,1,8-9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7663 kcal/mol

Physical Properties
Molecular Weight: 274.324 g/mol	logS: -4.93871	SlogP: 1.2395	Reactive groups: 0

Topological Properties
Globularity: 0.0669287	Sterimol/B1: 2.35181	Sterimol/B2: 2.94875	Sterimol/B3: 3.35796
Sterimol/B4: 7.23369	Sterimol/L: 15.3847

Surface and Volume Properties
Accessible surface: 495.505	Positive charged surface: 237.153	Negative charged surface: 258.352	Volume: 253.5
Hydrophobic surface: 286.14	Hydrophilic surface: 209.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00112396
ASINEX-ZINC00296771