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ENAMINE-ZINC03207369

 MMsINC code: MMs01306479
Type: Neutral
Formula: C19H18FN3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CCC(CC1)C(OCc1ccccc1F)=O
InChI:   InChI=1/C19H18FN3O4S2/c20-15-5-2-1-4-14(15)12-27-19(24)13-8-10-23(11-9-13)29(25,26)17-7-3-6-16-18(17)22-28-21-16/h1-7,13H,8-12H2

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Potential Energy
Epot(MMFF94)=51.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.5 g/mol  logS: -4.5881  SlogP: 3.2409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136134  Sterimol/B1: 2.8694  Sterimol/B2: 4.02334  Sterimol/B3: 5.97445
  Sterimol/B4: 6.41135  Sterimol/L: 16.0571 
 
 Surface and Volume Properties
  Accessible surface: 636.125  Positive charged surface: 368.936  Negative charged surface: 267.189  Volume: 360.75
  Hydrophobic surface: 453.406  Hydrophilic surface: 182.719
 
 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.