MMsINC Database Search


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MMsINC code: MMs02852259

Type: Neutral
Formula: C₉H₆N₂S₃

SMILES:

s1c2c(nc1SCSC#N)cccc2

InChI:

InChI=1/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3288 kcal/mol

Physical Properties
Molecular Weight: 238.359 g/mol	logS: -4.82384	SlogP: 3.56018	Reactive groups: 0

Topological Properties
Globularity: 0.0582435	Sterimol/B1: 3.20287	Sterimol/B2: 3.33823	Sterimol/B3: 3.58757
Sterimol/B4: 4.53746	Sterimol/L: 13.8167

Surface and Volume Properties
Accessible surface: 419.081	Positive charged surface: 178.361	Negative charged surface: 240.72	Volume: 202.5
Hydrophobic surface: 223.899	Hydrophilic surface: 195.182

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.