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ENAMINE-ZINC06509172

 MMsINC code: MMs01665540
Type: Neutral
Formula: C16H14FN5O3S
SMILES:   S(CC(=O)NNC(=O)c1occc1)c1nnc(n1C)-c1ccccc1F
InChI:   InChI=1/C16H14FN5O3S/c1-22-14(10-5-2-3-6-11(10)17)19-21-16(22)26-9-13(23)18-20-15(24)12-7-4-8-25-12/h2-8H,9H2,1H3,(H,18,23)(H,20,24)

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Potential Energy
Epot(MMFF94)=73.9853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.384 g/mol  logS: -6.4577  SlogP: 2.1267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00974419  Sterimol/B1: 2.04454  Sterimol/B2: 2.22518  Sterimol/B3: 3.33624
  Sterimol/B4: 5.8978  Sterimol/L: 22.5544 
 
 Surface and Volume Properties
  Accessible surface: 625.886  Positive charged surface: 328.63  Negative charged surface: 297.256  Volume: 319.125
  Hydrophobic surface: 434.387  Hydrophilic surface: 191.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.