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CHEMBRIDGE-ZINC00308407

 MMsINC code: MMs00605695
Type: Neutral
Formula: C15H10N2S2
SMILES:   s1c2c(nc1-c1sc3c(n1)cccc3)cc(cc2)C
InChI:   InChI=1/C15H10N2S2/c1-9-6-7-13-11(8-9)17-15(19-13)14-16-10-4-2-3-5-12(10)18-14/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.391 g/mol  logS: -6.17396  SlogP: 4.88142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00266025  Sterimol/B1: 2.19214  Sterimol/B2: 2.51212  Sterimol/B3: 2.93973
  Sterimol/B4: 5.55752  Sterimol/L: 16.7549 
 
 Surface and Volume Properties
  Accessible surface: 505.031  Positive charged surface: 243.014  Negative charged surface: 262.017  Volume: 256
  Hydrophobic surface: 448.577  Hydrophilic surface: 56.454
 
 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.