MMsINC Database Search


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MMsINC code: MMs00255358

Type: Neutral
Formula: C₁₅H₁₂N₂S

SMILES:

S1c2c(N(c3c1cccc3)CCC#N)cccc2

InChI:

InChI=1/C15H12N2S/c16-10-5-11-17-12-6-1-3-8-14(12)18-15-9-4-2-7-13(15)17/h1-4,6-9H,5,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3405 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -3.99949	SlogP: 4.20298	Reactive groups: 0

Topological Properties
Globularity: 0.045163	Sterimol/B1: 2.19144	Sterimol/B2: 3.20092	Sterimol/B3: 4.8112
Sterimol/B4: 7.15856	Sterimol/L: 12.364

Surface and Volume Properties
Accessible surface: 452.258	Positive charged surface: 236.865	Negative charged surface: 215.393	Volume: 243
Hydrophobic surface: 330.375	Hydrophilic surface: 121.883

Pharmacophoric Properties
Hydrogen bond donors: 0	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.