MMsINC Database Search


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MMsINC code: MMs00480351

Type: Neutral
Formula: C₁₂H₁₀N₂S

SMILES:

s1cc(cc1)C(Nc1ccccc1)C#N

InChI:

InChI=1/C12H10N2S/c13-8-12(10-6-7-15-9-10)14-11-4-2-1-3-5-11/h1-7,9,12,14H/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9034 kcal/mol

Physical Properties
Molecular Weight: 214.292 g/mol	logS: -2.98036	SlogP: 3.52038	Reactive groups: 0

Topological Properties
Globularity: 0.0860763	Sterimol/B1: 2.62388	Sterimol/B2: 3.53148	Sterimol/B3: 4.14696
Sterimol/B4: 5.27491	Sterimol/L: 13.2559

Surface and Volume Properties
Accessible surface: 428.589	Positive charged surface: 178.982	Negative charged surface: 249.607	Volume: 208.625
Hydrophobic surface: 356.882	Hydrophilic surface: 71.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.