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PUBCHEM-ZINC02998812

 MMsINC code: MMs02977705
Type: Neutral
Formula: C21H18F3NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1cc2OC(=O)C=C(c2cc1)C(F)(F)F)=O)(C)C)c1ccc(
cc1)C
InChI:   InChI=1/C21H18F3NO6S/c1-12-4-7-14(8-5-12)32(28,29)25-20(2,3)19(27)30-13-6-9-15-16(21(22,23)24)11-18(26)31-17(15)10-13/h4-11,25H,1-3H3

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Potential Energy
Epot(MMFF94)=118.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.436 g/mol  logS: -6.9704  SlogP: 3.94212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789231  Sterimol/B1: 2.27701  Sterimol/B2: 4.00373  Sterimol/B3: 4.20436
  Sterimol/B4: 8.21764  Sterimol/L: 18.2671 
 
 Surface and Volume Properties
  Accessible surface: 663.774  Positive charged surface: 297.796  Negative charged surface: 365.978  Volume: 376.125
  Hydrophobic surface: 386.458  Hydrophilic surface: 277.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.