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CHEMSTAR-ZINC02900752

 MMsINC code: MMs01082533
Type: Neutral
Formula: C18H18F3NO5S
SMILES:   S(=O)(=O)(N(CC)c1ccc(cc1)C(O)(C(OC)=O)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C18H18F3NO5S/c1-3-22(28(25,26)15-7-5-4-6-8-15)14-11-9-13(10-12-14)17(24,16(23)27-2)18(19,20)21/h4-12,24H,3H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=108.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.404 g/mol  logS: -4.71169  SlogP: 3.5561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108684  Sterimol/B1: 2.47461  Sterimol/B2: 3.3679  Sterimol/B3: 5.36827
  Sterimol/B4: 7.67338  Sterimol/L: 16.5629 
 
 Surface and Volume Properties
  Accessible surface: 603.124  Positive charged surface: 313.21  Negative charged surface: 289.914  Volume: 342.75
  Hydrophobic surface: 386.515  Hydrophilic surface: 216.609
 
 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.