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ENAMINE-ZINC04241779

 MMsINC code: MMs01536642
Type: Neutral
Formula: C17H14N2OS
SMILES:   S(CC(=O)c1ccccc1)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C17H14N2OS/c1-12-18-15-10-6-5-9-14(15)17(19-12)21-11-16(20)13-7-3-2-4-8-13/h2-10H,11H2,1H3

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Potential Energy
Epot(MMFF94)=60.9577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.378 g/mol  logS: -5.55862  SlogP: 3.91322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00533832  Sterimol/B1: 2.09263  Sterimol/B2: 2.37566  Sterimol/B3: 2.51211
  Sterimol/B4: 8.13263  Sterimol/L: 16.9029 
 
 Surface and Volume Properties
  Accessible surface: 535.434  Positive charged surface: 289.674  Negative charged surface: 240.45  Volume: 282.125
  Hydrophobic surface: 438.713  Hydrophilic surface: 96.721
 
 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.