MMsINC Database Search


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MMsINC code: MMs00042864

Type: Neutral
Formula: C₁₂H₈N₂S

SMILES:

S(c1ccccc1)c1ncc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5846 kcal/mol

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

Topological Properties
Globularity: 0.117644	Sterimol/B1: 3.56328	Sterimol/B2: 3.60844	Sterimol/B3: 3.71398
Sterimol/B4: 5.13107	Sterimol/L: 13.0581

Surface and Volume Properties
Accessible surface: 428.002	Positive charged surface: 230.041	Negative charged surface: 197.961	Volume: 204.75
Hydrophobic surface: 304.724	Hydrophilic surface: 123.278

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.