MMsINC Database Search


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MMsINC code: MMs02657959

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)=80.1827 kcal/mol

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

Topological Properties
Globularity: 0.135856	Sterimol/B1: 2.43419	Sterimol/B2: 4.27572	Sterimol/B3: 4.51601
Sterimol/B4: 5.54302	Sterimol/L: 11.4563

Surface and Volume Properties
Accessible surface: 418.646	Positive charged surface: 232.754	Negative charged surface: 185.892	Volume: 211.375
Hydrophobic surface: 302.518	Hydrophilic surface: 116.128

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.