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ENAMINE-ZINC03179107

 MMsINC code: MMs01296941
Type: Neutral
Formula: C19H15N3OS
SMILES:   s1cccc1CC(=O)\N=C/1\N=C2N(Cc3c\1cccc3)C=CC=C2
InChI:   InChI=1/C19H15N3OS/c23-18(12-15-7-5-11-24-15)21-19-16-8-2-1-6-14(16)13-22-10-4-3-9-17(22)20-19/h1-11H,12-13H2/b21-19+

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Potential Energy
Epot(MMFF94)=121.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.415 g/mol  logS: -5.07485  SlogP: 3.82797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575782  Sterimol/B1: 2.5291  Sterimol/B2: 2.58384  Sterimol/B3: 4.33216
  Sterimol/B4: 7.54076  Sterimol/L: 16.3984 
 
 Surface and Volume Properties
  Accessible surface: 546.799  Positive charged surface: 287.511  Negative charged surface: 259.289  Volume: 310.75
  Hydrophobic surface: 478.873  Hydrophilic surface: 67.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.