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COMGENEX-ZINC04172741

 MMsINC code: MMs01130093
Type: Neutral
Formula: C20H20FN2O3S+
SMILES:   S(Cc1ccc(cc1)C(OC)=O)c1[nH+]cc(n1Cc1ccc(F)cc1)CO
InChI:   InChI=1/C20H19FN2O3S/c1-26-19(25)16-6-2-15(3-7-16)13-27-20-22-10-18(12-24)23(20)11-14-4-8-17(21)9-5-14/h2-10,24H,11-13H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=52.6731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.455 g/mol  logS: -5.61831  SlogP: 3.86  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045839  Sterimol/B1: 3.27375  Sterimol/B2: 4.40684  Sterimol/B3: 4.46228
  Sterimol/B4: 6.79242  Sterimol/L: 18.3103 
 
 Surface and Volume Properties
  Accessible surface: 649.753  Positive charged surface: 425.502  Negative charged surface: 224.25  Volume: 357.625
  Hydrophobic surface: 461.968  Hydrophilic surface: 187.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01130094
COMGENEX-ZINC04172741