MMsINC Database Search


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MMsINC code: MMs00053171

Type: Neutral
Formula: C₇H₆N₂OS

SMILES:

S(CC#N)c1[n+]([O-])cccc1

InChI:

InChI=1/C7H6N2OS/c8-4-6-11-7-3-1-2-5-9(7)10/h1-3,5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7244 kcal/mol

Physical Properties
Molecular Weight: 166.204 g/mol	logS: -2.17006	SlogP: 0.935684	Reactive groups: 0

Topological Properties
Globularity: 0.0173541	Sterimol/B1: 2.42487	Sterimol/B2: 2.5525	Sterimol/B3: 2.63219
Sterimol/B4: 5.92063	Sterimol/L: 12.1428

Surface and Volume Properties
Accessible surface: 341.713	Positive charged surface: 152.298	Negative charged surface: 189.415	Volume: 148.625
Hydrophobic surface: 180.874	Hydrophilic surface: 160.839

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.