MMsINC Database Search


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MMsINC code: MMs02657960

Type: Neutral
Formula: C₁₂H₁₂N₂S

SMILES:

S1CC/C(/Nc2c1cccc2)=C(/C#N)\C

InChI:

InChI=1/C12H12N2S/c1-9(8-13)10-6-7-15-12-5-3-2-4-11(12)14-10/h2-5,14H,6-7H2,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6891 kcal/mol

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -3.19919	SlogP: 3.39188	Reactive groups: 0

Topological Properties
Globularity: 0.127092	Sterimol/B1: 2.15178	Sterimol/B2: 2.86512	Sterimol/B3: 4.10486
Sterimol/B4: 7.13848	Sterimol/L: 12.1121

Surface and Volume Properties
Accessible surface: 410.407	Positive charged surface: 229.288	Negative charged surface: 181.119	Volume: 212.625
Hydrophobic surface: 288.321	Hydrophilic surface: 122.086

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

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Ions/Tautomers related molecules: no related molecules available.