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KEYORGANICS-ZINC04054236

 MMsINC code: MMs02120151
Type: Neutral
Formula: C20H20F3NO3S
SMILES:   S(C(CC(=O)c1ccc(cc1)C(C)(C)C)C(O)=O)c1ncc(cc1)C(F)(F)F
InChI:   InChI=1/C20H20F3NO3S/c1-19(2,3)13-6-4-12(5-7-13)15(25)10-16(18(26)27)28-17-9-8-14(11-24-17)20(21,22)23/h4-9,11,16H,10H2,1-3H3,(H,26,27)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=87.0851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.444 g/mol  logS: -6.51254  SlogP: 5.5277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361797  Sterimol/B1: 2.24596  Sterimol/B2: 3.07282  Sterimol/B3: 5.04268
  Sterimol/B4: 5.97139  Sterimol/L: 19.725 
 
 Surface and Volume Properties
  Accessible surface: 649.848  Positive charged surface: 333.283  Negative charged surface: 316.565  Volume: 360.125
  Hydrophobic surface: 363.744  Hydrophilic surface: 286.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02120152
KEYORGANICS-ZINC04054236