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ENAMINE-ZINC05210476

 MMsINC code: MMs01597053
Type: Neutral
Formula: C19H16N4O2S
SMILES:   S(C(C(=O)Nc1cc(ccc1)C#N)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C19H16N4O2S/c1-12-6-8-15(9-7-12)18-22-23-19(25-18)26-13(2)17(24)21-16-5-3-4-14(10-16)11-20/h3-10,13H,1-2H3,(H,21,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=85.3759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.429 g/mol  logS: -8.12354  SlogP: 4.036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232251  Sterimol/B1: 2.92158  Sterimol/B2: 3.9987  Sterimol/B3: 4.04667
  Sterimol/B4: 4.86736  Sterimol/L: 21.3939 
 
 Surface and Volume Properties
  Accessible surface: 645.003  Positive charged surface: 335.465  Negative charged surface: 309.538  Volume: 337.75
  Hydrophobic surface: 415.635  Hydrophilic surface: 229.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.