MMsINC Database Search


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MMsINC code: MMs00067940

Type: Ionized
Formula: C₁₃H₉N₂O₂S-

SMILES:

S1c2n(cc(n2)-c2ccccc2)C(C)=C1C(=O)[O-]

InChI:

InChI=1/C13H10N2O2S/c1-8-11(12(16)17)18-13-14-10(7-15(8)13)9-5-3-2-4-6-9/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)=51.4045 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -4.35513	SlogP: 1.5942	Reactive groups: 0

Topological Properties
Globularity: 0.0100268	Sterimol/B1: 2.11763	Sterimol/B2: 2.72481	Sterimol/B3: 2.7854
Sterimol/B4: 6.21431	Sterimol/L: 14.9431

Surface and Volume Properties
Accessible surface: 455.807	Positive charged surface: 193.412	Negative charged surface: 262.395	Volume: 231.25
Hydrophobic surface: 330.891	Hydrophilic surface: 124.916

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:

MMs00067939
ASINEX-ZINC00065079