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ENAMINE-ZINC03381213

 MMsINC code: MMs01407047
Type: Neutral
Formula: C20H21F2NO7S2
SMILES:   s1c(CC)c(C)c(C(OCC)=O)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc
1
InChI:   InChI=1/C20H21F2NO7S2/c1-4-14-11(3)16(19(26)29-5-2)17(31-14)23-15(24)10-30-18(25)12-6-8-13(9-7-12)32(27,28)20(21)22/h6-9,20H,4-5,10H2,1-3H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=120.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.516 g/mol  logS: -5.33718  SlogP: 4.00729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027172  Sterimol/B1: 2.09959  Sterimol/B2: 2.49005  Sterimol/B3: 4.96518
  Sterimol/B4: 10.5608  Sterimol/L: 19.9022 
 
 Surface and Volume Properties
  Accessible surface: 756.904  Positive charged surface: 406.583  Negative charged surface: 350.321  Volume: 404.375
  Hydrophobic surface: 467.151  Hydrophilic surface: 289.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.