MMsINC Database Search


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MMsINC code: MMs02351571

Type: Neutral
Formula: C₉H₆N₂S

SMILES:

S(C#N)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C9H6N2S/c10-6-12-9-5-11-8-4-2-1-3-7(8)9/h1-5,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1068 kcal/mol

Physical Properties
Molecular Weight: 174.227 g/mol	logS: -3.12951	SlogP: 2.74108	Reactive groups: 0

Topological Properties
Globularity: 1.21281e-07	Sterimol/B1: 2.18272	Sterimol/B2: 2.18728	Sterimol/B3: 2.80617
Sterimol/B4: 5.15175	Sterimol/L: 12.3453

Surface and Volume Properties
Accessible surface: 354.38	Positive charged surface: 155.625	Negative charged surface: 192.911	Volume: 163.75
Hydrophobic surface: 229.126	Hydrophilic surface: 125.254

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.