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ENAMINE-ZINC03442925

 MMsINC code: MMs01445340
Type: Neutral
Formula: C15H14FN5O2S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1N)-c1cc(F)ccc1
InChI:   InChI=1/C15H14FN5O2S/c16-11-4-1-3-10(7-11)14-19-20-15(21(14)17)24-9-13(22)18-8-12-5-2-6-23-12/h1-7H,8-9,17H2,(H,18,22)

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Potential Energy
Epot(MMFF94)=57.7398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.374 g/mol  logS: -6.25913  SlogP: 2.0659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149278  Sterimol/B1: 2.45357  Sterimol/B2: 2.8069  Sterimol/B3: 3.60602
  Sterimol/B4: 5.97684  Sterimol/L: 20.1829 
 
 Surface and Volume Properties
  Accessible surface: 599.565  Positive charged surface: 313.512  Negative charged surface: 286.053  Volume: 300.5
  Hydrophobic surface: 408.697  Hydrophilic surface: 190.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.