MMsINC Database Search


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MMsINC code: MMs02321231

Type: Neutral
Formula: C₁₃H₈N₂S

SMILES:

S1c2c(Nc3c1cccc3)cc(cc2)C#N

InChI:

InChI=1/C13H8N2S/c14-8-9-5-6-13-11(7-9)15-10-3-1-2-4-12(10)16-13/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3307 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -3.96018	SlogP: 3.76648	Reactive groups: 0

Topological Properties
Globularity: 0.0116771	Sterimol/B1: 2.19811	Sterimol/B2: 2.95862	Sterimol/B3: 3.01685
Sterimol/B4: 5.22255	Sterimol/L: 13.9783

Surface and Volume Properties
Accessible surface: 418.327	Positive charged surface: 206.656	Negative charged surface: 211.671	Volume: 209.125
Hydrophobic surface: 286.138	Hydrophilic surface: 132.189

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.