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PUBCHEM-ZINC03121920

 MMsINC code: MMs02996623
Type: Neutral
Formula: C17H14N2S2
SMILES:   s1c2c(nc1CCCc1sc3c(n1)cccc3)cccc2
InChI:   InChI=1/C17H14N2S2/c1-3-8-14-12(6-1)18-16(20-14)10-5-11-17-19-13-7-2-4-9-15(13)21-17/h1-4,6-9H,5,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.445 g/mol  logS: -4.48491  SlogP: 5.08124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748733  Sterimol/B1: 2.30566  Sterimol/B2: 3.0299  Sterimol/B3: 4.81417
  Sterimol/B4: 5.51685  Sterimol/L: 17.2893 
 
 Surface and Volume Properties
  Accessible surface: 563.371  Positive charged surface: 308.296  Negative charged surface: 255.076  Volume: 290.375
  Hydrophobic surface: 524.064  Hydrophilic surface: 39.307
 
 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: no related molecules available.