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CHEMSTAR-ZINC04015601

 MMsINC code: MMs01086975
Type: Neutral
Formula: C19H20F3NO5S
SMILES:   S(=O)(=O)(N(CC)c1ccc(cc1)C(O)(C(OC)=O)C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C19H20F3NO5S/c1-4-23(29(26,27)16-11-5-13(2)6-12-16)15-9-7-14(8-10-15)18(25,17(24)28-3)19(20,21)22/h5-12,25H,4H2,1-3H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=110.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.431 g/mol  logS: -5.18561  SlogP: 3.86452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100793  Sterimol/B1: 2.47288  Sterimol/B2: 3.36551  Sterimol/B3: 5.63458
  Sterimol/B4: 7.64828  Sterimol/L: 16.8373 
 
 Surface and Volume Properties
  Accessible surface: 634.249  Positive charged surface: 342.376  Negative charged surface: 291.873  Volume: 360.875
  Hydrophobic surface: 417.75  Hydrophilic surface: 216.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.