MMsINC Database Search


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MMsINC code: MMs02141433

Type: Neutral
Formula: C₁₀H₆N₂S

SMILES:

s1cc(cc1C#N)-c1cccnc1

InChI:

InChI=1/C10H6N2S/c11-5-10-4-9(7-13-10)8-2-1-3-12-6-8/h1-4,6-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1754 kcal/mol

Physical Properties
Molecular Weight: 186.238 g/mol	logS: -2.71072	SlogP: 2.68178	Reactive groups: 0

Topological Properties
Globularity: 1.01199e-06	Sterimol/B1: 2.18395	Sterimol/B2: 2.18605	Sterimol/B3: 3.53511
Sterimol/B4: 4.10449	Sterimol/L: 12.9874

Surface and Volume Properties
Accessible surface: 373.121	Positive charged surface: 184.163	Negative charged surface: 188.958	Volume: 173.625
Hydrophobic surface: 273.934	Hydrophilic surface: 99.187

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.