MMsINC Database Search


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MMsINC code: MMs00418207

Type: Tautomer
Formula: C₁₃H₁₂N₂S

SMILES:

s1cccc1CNCc1ccccc1C#N

InChI:

InChI=1/C13H12N2S/c14-8-11-4-1-2-5-12(11)9-15-10-13-6-3-7-16-13/h1-7,15H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.919 kcal/mol

Physical Properties
Molecular Weight: 228.319 g/mol	logS: -3.05088	SlogP: 3.44238	Reactive groups: 0

Topological Properties
Globularity: 0.117207	Sterimol/B1: 2.44891	Sterimol/B2: 2.54913	Sterimol/B3: 4.17364
Sterimol/B4: 6.52508	Sterimol/L: 13.7078

Surface and Volume Properties
Accessible surface: 461.456	Positive charged surface: 232.012	Negative charged surface: 229.444	Volume: 226.625
Hydrophobic surface: 380.645	Hydrophilic surface: 80.811

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

Parent related molecule:

MMs00418206
ASINEX-ZINC04969184