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ENAMINE-ZINC03245412

 MMsINC code: MMs01327330
Type: Neutral
Formula: C16H11N3OS
SMILES:   s1c2c(nc1CN1C=Nc3c(cccc3)C1=O)cccc2
InChI:   InChI=1/C16H11N3OS/c20-16-11-5-1-2-6-12(11)17-10-19(16)9-15-18-13-7-3-4-8-14(13)21-15/h1-8,10H,9H2

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Potential Energy
Epot(MMFF94)=41.7432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.35 g/mol  logS: -4.26657  SlogP: 3.8785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122218  Sterimol/B1: 2.70709  Sterimol/B2: 3.24403  Sterimol/B3: 4.8232
  Sterimol/B4: 5.73607  Sterimol/L: 14.9245 
 
 Surface and Volume Properties
  Accessible surface: 505.193  Positive charged surface: 281.394  Negative charged surface: 223.799  Volume: 265.625
  Hydrophobic surface: 418.928  Hydrophilic surface: 86.265
 
 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.