MMsINC Database Search


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MMsINC code: MMs00264294

Type: Neutral
Formula: C₉H₆N₂S₂

SMILES:

s1c2c(nc1SCC#N)cccc2

InChI:

InChI=1/C9H6N2S2/c10-5-6-12-9-11-7-3-1-2-4-8(7)13-9/h1-4H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8223 kcal/mol

Physical Properties
Molecular Weight: 206.293 g/mol	logS: -4.0705	SlogP: 2.91198	Reactive groups: 0

Topological Properties
Globularity: 0.00797071	Sterimol/B1: 2.37363	Sterimol/B2: 2.37647	Sterimol/B3: 3.36408
Sterimol/B4: 4.51607	Sterimol/L: 14.2052

Surface and Volume Properties
Accessible surface: 393.265	Positive charged surface: 177.86	Negative charged surface: 215.405	Volume: 181.625
Hydrophobic surface: 229.659	Hydrophilic surface: 163.606

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.