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CHEMBRIDGE-ZINC00315526

 MMsINC code: MMs00607463
Type: Neutral
Formula: C16H14N2S2
SMILES:   s1c2c(nc1C(=S)Nc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C16H14N2S2/c1-10-7-8-11(2)13(9-10)17-15(19)16-18-12-5-3-4-6-14(12)20-16/h3-9H,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=99.6597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.434 g/mol  logS: -5.74115  SlogP: 4.70074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284693  Sterimol/B1: 2.03497  Sterimol/B2: 2.51017  Sterimol/B3: 4.10493
  Sterimol/B4: 7.31635  Sterimol/L: 16.1617 
 
 Surface and Volume Properties
  Accessible surface: 527.272  Positive charged surface: 266.973  Negative charged surface: 260.299  Volume: 280.625
  Hydrophobic surface: 441.669  Hydrophilic surface: 85.603
 
 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.