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ENAMINE-ZINC06649230

 MMsINC code: MMs01690537
Type: Neutral
Formula: C14H11N3O2S
SMILES:   s1c(cnc1NC(=O)C1=CC(=O)Nc2c1cccc2)C
InChI:   InChI=1/C14H11N3O2S/c1-8-7-15-14(20-8)17-13(19)10-6-12(18)16-11-5-3-2-4-9(10)11/h2-7H,1H3,(H,16,18)(H,15,17,19)

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Potential Energy
Epot(MMFF94)=52.2594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.327 g/mol  logS: -4.00597  SlogP: 2.42572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00387073  Sterimol/B1: 2.13015  Sterimol/B2: 2.49544  Sterimol/B3: 4.8667
  Sterimol/B4: 5.60034  Sterimol/L: 15.6379 
 
 Surface and Volume Properties
  Accessible surface: 490.307  Positive charged surface: 265.917  Negative charged surface: 224.39  Volume: 249.25
  Hydrophobic surface: 362.852  Hydrophilic surface: 127.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.