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ENAMINE-ZINC05019090

 MMsINC code: MMs01575754
Type: Neutral
Formula: C17H11F3N2O3S
SMILES:   S(Cc1ccccc1C(F)(F)F)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C17H11F3N2O3S/c18-17(19,20)12-4-2-1-3-11(12)8-26-16-22-21-15(25-16)10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.346 g/mol  logS: -7.7546  SlogP: 5.3543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407336  Sterimol/B1: 2.45735  Sterimol/B2: 3.39936  Sterimol/B3: 4.20148
  Sterimol/B4: 6.318  Sterimol/L: 19.7111 
 
 Surface and Volume Properties
  Accessible surface: 583.076  Positive charged surface: 273.627  Negative charged surface: 309.449  Volume: 303.25
  Hydrophobic surface: 341.091  Hydrophilic surface: 241.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.