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IFLAB-ZINC04505683

 MMsINC code: MMs02056877
Type: Neutral
Formula: C19H17F2NO4S
SMILES:   S(=O)(=O)(N1CCC2(Oc3c(cccc3)C(=O)C2)CC1)c1cc(F)ccc1F
InChI:   InChI=1/C19H17F2NO4S/c20-13-5-6-15(21)18(11-13)27(24,25)22-9-7-19(8-10-22)12-16(23)14-3-1-2-4-17(14)26-19/h1-6,11H,7-10,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.41 g/mol  logS: -4.62117  SlogP: 3.1535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124367  Sterimol/B1: 3.18132  Sterimol/B2: 4.57938  Sterimol/B3: 5.07057
  Sterimol/B4: 5.11468  Sterimol/L: 16.0891 
 
 Surface and Volume Properties
  Accessible surface: 559.401  Positive charged surface: 288.141  Negative charged surface: 271.261  Volume: 328.375
  Hydrophobic surface: 463.703  Hydrophilic surface: 95.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.