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ENAMINE-ZINC04387563

 MMsINC code: MMs01539119
Type: Neutral
Formula: C20H17FN2O5S
SMILES:   S1\C(=C/c2cc(OC)c(OCc3ccc(F)cc3)cc2)\C(=O)N=C1NCC(O)=O
InChI:   InChI=1/C20H17FN2O5S/c1-27-16-8-13(9-17-19(26)23-20(29-17)22-10-18(24)25)4-7-15(16)28-11-12-2-5-14(21)6-3-12/h2-9H,10-11H2,1H3,(H,24,25)(H,22,23,26)/b17-9-

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Potential Energy
Epot(MMFF94)=112.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.429 g/mol  logS: -5.34491  SlogP: 3.3242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295473  Sterimol/B1: 1.99581  Sterimol/B2: 2.93913  Sterimol/B3: 4.39424
  Sterimol/B4: 9.58088  Sterimol/L: 20.9739 
 
 Surface and Volume Properties
  Accessible surface: 686.242  Positive charged surface: 402.238  Negative charged surface: 284.005  Volume: 359.125
  Hydrophobic surface: 445.896  Hydrophilic surface: 240.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01539120
ENAMINE-ZINC04387563