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ENAMINE-ZINC04987136

 MMsINC code: MMs01572646
Type: Neutral
Formula: C15H18FN3O2S
SMILES:   S(CC(=O)NC(CCC)C)c1oc(nn1)-c1ccccc1F
InChI:   InChI=1/C15H18FN3O2S/c1-3-6-10(2)17-13(20)9-22-15-19-18-14(21-15)11-7-4-5-8-12(11)16/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,17,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=39.4187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -6.81401  SlogP: 3.2726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273282  Sterimol/B1: 2.30194  Sterimol/B2: 2.72356  Sterimol/B3: 3.97747
  Sterimol/B4: 6.76259  Sterimol/L: 19.7156 
 
 Surface and Volume Properties
  Accessible surface: 594.272  Positive charged surface: 343.445  Negative charged surface: 250.827  Volume: 298.25
  Hydrophobic surface: 408.541  Hydrophilic surface: 185.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.