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ENAMINE-ZINC04501065

 MMsINC code: MMs01543532
Type: Neutral
Formula: C15H16N4O2S
SMILES:   S(CC(=O)N1CCCC1=O)c1nncn1-c1ccccc1C
InChI:   InChI=1/C15H16N4O2S/c1-11-5-2-3-6-12(11)19-10-16-17-15(19)22-9-14(21)18-8-4-7-13(18)20/h2-3,5-6,10H,4,7-9H2,1H3

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Potential Energy
Epot(MMFF94)=69.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.385 g/mol  logS: -4.17128  SlogP: 1.81682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669832  Sterimol/B1: 2.28908  Sterimol/B2: 3.23224  Sterimol/B3: 5.74981
  Sterimol/B4: 5.89272  Sterimol/L: 15.9812 
 
 Surface and Volume Properties
  Accessible surface: 548.437  Positive charged surface: 332.913  Negative charged surface: 215.524  Volume: 288.75
  Hydrophobic surface: 416.91  Hydrophilic surface: 131.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.