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PUBCHEM-ZINC04018798

 MMsINC code: MMs03087317
Type: Neutral
Formula: C14H11NS2
SMILES:   s1c(ccc1\C=C\c1sc2c(n1)cccc2)C
InChI:   InChI=1/C14H11NS2/c1-10-6-7-11(16-10)8-9-14-15-12-4-2-3-5-13(12)17-14/h2-9H,1H3/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.381 g/mol  logS: -4.26915  SlogP: 4.83662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00277189  Sterimol/B1: 2.19409  Sterimol/B2: 2.51221  Sterimol/B3: 2.95826
  Sterimol/B4: 5.08987  Sterimol/L: 16.8798 
 
 Surface and Volume Properties
  Accessible surface: 483.904  Positive charged surface: 226.157  Negative charged surface: 257.747  Volume: 243.25
  Hydrophobic surface: 453.036  Hydrophilic surface: 30.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.