MMsINC Database Search


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MMsINC code: MMs02613225

Type: Neutral
Formula: C₁₂H₈N₂S

SMILES:

S(c1ccc(cc1)C#N)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5467 kcal/mol

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

Topological Properties
Globularity: 0.111735	Sterimol/B1: 3.60124	Sterimol/B2: 3.67162	Sterimol/B3: 4.05094
Sterimol/B4: 4.17722	Sterimol/L: 14.1183

Surface and Volume Properties
Accessible surface: 422.859	Positive charged surface: 227.657	Negative charged surface: 195.203	Volume: 204.375
Hydrophobic surface: 303.69	Hydrophilic surface: 119.169

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.