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ENAMINE-ZINC03385292

 MMsINC code: MMs01410039
Type: Neutral
Formula: C17H16FN3O3S
SMILES:   S(Cc1oc(C)c(c1)C(OC)=O)c1nnc(n1C)-c1ccc(F)cc1
InChI:   InChI=1/C17H16FN3O3S/c1-10-14(16(22)23-3)8-13(24-10)9-25-17-20-19-15(21(17)2)11-4-6-12(18)7-5-11/h4-8H,9H2,1-3H3

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Potential Energy
Epot(MMFF94)=59.6351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.397 g/mol  logS: -6.69576  SlogP: 4.22712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508657  Sterimol/B1: 2.38868  Sterimol/B2: 3.67455  Sterimol/B3: 3.90464
  Sterimol/B4: 7.60947  Sterimol/L: 20.1798 
 
 Surface and Volume Properties
  Accessible surface: 621.794  Positive charged surface: 371.603  Negative charged surface: 250.191  Volume: 321.75
  Hydrophobic surface: 498.59  Hydrophilic surface: 123.204
 
 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.