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OTAVA-ZINC02832600

 MMsINC code: MMs02580103
Type: Neutral
Formula: C17H16F3NO6S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(C(C(=O)C(F)(F)F)C(OC(C)C)=O)c(O)cc1
InChI:   InChI=1/C17H16F3NO6S2/c1-9(2)27-16(24)14(15(23)17(18,19)20)11-8-10(5-6-12(11)22)21-29(25,26)13-4-3-7-28-13/h3-9,14,21-22H,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=72.7086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.442 g/mol  logS: -5.0363  SlogP: 3.841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183097  Sterimol/B1: 3.22832  Sterimol/B2: 4.76303  Sterimol/B3: 5.11048
  Sterimol/B4: 6.57952  Sterimol/L: 14.8678 
 
 Surface and Volume Properties
  Accessible surface: 633.829  Positive charged surface: 285.086  Negative charged surface: 348.743  Volume: 348.375
  Hydrophobic surface: 335.572  Hydrophilic surface: 298.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.