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CHEMBRIDGE-ZINC03017800

 MMsINC code: MMs00752034
Type: Neutral
Formula: C14H8N2S3
SMILES:   s1cccc1\C=C(/Sc1sc2c(n1)cccc2)\C#N
InChI:   InChI=1/C14H8N2S3/c15-9-11(8-10-4-3-7-17-10)18-14-16-12-5-1-2-6-13(12)19-14/h1-8H/b11-8+

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Potential Energy
Epot(MMFF94)=76.6276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.43 g/mol  logS: -6.21644  SlogP: 5.01458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512572  Sterimol/B1: 3.07667  Sterimol/B2: 3.83458  Sterimol/B3: 4.98262
  Sterimol/B4: 5.01555  Sterimol/L: 15.7686 
 
 Surface and Volume Properties
  Accessible surface: 494.858  Positive charged surface: 205.386  Negative charged surface: 289.472  Volume: 259.875
  Hydrophobic surface: 415.154  Hydrophilic surface: 79.704
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00752035
CHEMBRIDGE-ZINC03017800