MMsINC Database Search


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MMsINC code: MMs00042604

Type: Neutral
Formula: C₁₂H₈N₂S

SMILES:

S(c1ncccc1C#N)c1ccccc1

InChI:

InChI=1/C12H8N2S/c13-9-10-5-4-8-14-12(10)15-11-6-2-1-3-7-11/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3112 kcal/mol

Physical Properties
Molecular Weight: 212.276 g/mol	logS: -3.63419	SlogP: 3.10448	Reactive groups: 0

Topological Properties
Globularity: 0.126204	Sterimol/B1: 3.60596	Sterimol/B2: 3.70303	Sterimol/B3: 3.85476
Sterimol/B4: 5.50163	Sterimol/L: 12.2874

Surface and Volume Properties
Accessible surface: 422.066	Positive charged surface: 231.945	Negative charged surface: 190.122	Volume: 205.125
Hydrophobic surface: 316.043	Hydrophilic surface: 106.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.