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ENAMINE-ZINC06842634

 MMsINC code: MMs01703369
Type: Neutral
Formula: C18H17FN6OS
SMILES:   s1cc(c2c1N=CN(Cc1nnnn1CCCC)C2=O)-c1ccc(F)cc1
InChI:   InChI=1/C18H17FN6OS/c1-2-3-8-25-15(21-22-23-25)9-24-11-20-17-16(18(24)26)14(10-27-17)12-4-6-13(19)7-5-12/h4-7,10-11H,2-3,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=45.9271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -5.15662  SlogP: 4.1894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077207  Sterimol/B1: 3.12821  Sterimol/B2: 4.0167  Sterimol/B3: 4.14682
  Sterimol/B4: 6.82936  Sterimol/L: 16.3565 
 
 Surface and Volume Properties
  Accessible surface: 596.484  Positive charged surface: 305.675  Negative charged surface: 256.43  Volume: 340.75
  Hydrophobic surface: 484.82  Hydrophilic surface: 111.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.