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ENAMINE-ZINC03421609

 MMsINC code: MMs01432238
Type: Neutral
Formula: C22H22N4O7S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)C(OCC(=O)Nc1nc(OC)cc(OC)n1)
=O
InChI:   InChI=1/C22H22N4O7S/c1-14-4-8-16(9-5-14)26-34(29,30)17-10-6-15(7-11-17)21(28)33-13-18(27)23-22-24-19(31-2)12-20(25-22)32-3/h4-12,26H,13H2,1-3H3,(H,23,24,25,27)

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Potential Energy
Epot(MMFF94)=49.9707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.505 g/mol  logS: -6.12668  SlogP: 2.39852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592324  Sterimol/B1: 2.14997  Sterimol/B2: 2.85834  Sterimol/B3: 5.95572
  Sterimol/B4: 8.6528  Sterimol/L: 21.625 
 
 Surface and Volume Properties
  Accessible surface: 785.1  Positive charged surface: 521.065  Negative charged surface: 264.034  Volume: 425.125
  Hydrophobic surface: 563.805  Hydrophilic surface: 221.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.