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CHEMBRIDGE-ZINC00558708

 MMsINC code: MMs00632215
Type: Neutral
Formula: C18H16N2S
SMILES:   s1c2n(c3c(c2nc1C)cccc3)CCc1ccccc1
InChI:   InChI=1/C18H16N2S/c1-13-19-17-15-9-5-6-10-16(15)20(18(17)21-13)12-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.406 g/mol  logS: -4.84006  SlogP: 5.06849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229279  Sterimol/B1: 2.35308  Sterimol/B2: 2.66671  Sterimol/B3: 2.81214
  Sterimol/B4: 9.88569  Sterimol/L: 14.9386 
 
 Surface and Volume Properties
  Accessible surface: 538.113  Positive charged surface: 290.707  Negative charged surface: 241.87  Volume: 290.375
  Hydrophobic surface: 515.299  Hydrophilic surface: 22.814
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.