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NCID-ZINC05488355

 MMsINC code: MMs02465910
Type: Neutral
Formula: C17H16N2S
SMILES:   s1c2c(nc1\C=C/c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C17H16N2S/c1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17/h3-12H,1-2H3/b12-9-

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Potential Energy
Epot(MMFF94)=112.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.395 g/mol  logS: -4.0765  SlogP: 4.5327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930284  Sterimol/B1: 2.45751  Sterimol/B2: 3.87217  Sterimol/B3: 4.43159
  Sterimol/B4: 6.97561  Sterimol/L: 14.1029 
 
 Surface and Volume Properties
  Accessible surface: 513.403  Positive charged surface: 349.28  Negative charged surface: 164.124  Volume: 280.625
  Hydrophobic surface: 485.519  Hydrophilic surface: 27.884
 
 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.