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CHEMBRIDGE-ZINC02313385

 MMsINC code: MMs00706952
Type: Neutral
Formula: C11H8N2S3
SMILES:   S1C(=S)NN=C1SCC#Cc1ccccc1
InChI:   InChI=1/C11H8N2S3/c14-10-12-13-11(16-10)15-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8H2,(H,12,14)

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Potential Energy
Epot(MMFF94)=25.3536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.397 g/mol  logS: -5.75545  SlogP: 2.66361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00335687  Sterimol/B1: 2.3741  Sterimol/B2: 2.37601  Sterimol/B3: 3.77132
  Sterimol/B4: 3.87515  Sterimol/L: 18.4745 
 
 Surface and Volume Properties
  Accessible surface: 500.713  Positive charged surface: 191.98  Negative charged surface: 308.733  Volume: 234.375
  Hydrophobic surface: 247.415  Hydrophilic surface: 253.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.