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ENAMINE-ZINC02662886

 MMsINC code: MMs01283411
Type: Neutral
Formula: C23H26N2O7S
SMILES:   S(=O)(=O)(N(C)c1ccc(OCC(OCc2c(noc2C)C)=O)cc1)c1ccc(OCC)cc1
InChI:   InChI=1/C23H26N2O7S/c1-5-29-19-10-12-21(13-11-19)33(27,28)25(4)18-6-8-20(9-7-18)30-15-23(26)31-14-22-16(2)24-32-17(22)3/h6-13H,5,14-15H2,1-4H3

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Potential Energy
Epot(MMFF94)=107.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.534 g/mol  logS: -4.99947  SlogP: 3.90384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0356941  Sterimol/B1: 2.51219  Sterimol/B2: 3.23677  Sterimol/B3: 5.20785
  Sterimol/B4: 8.82845  Sterimol/L: 23.5174 
 
 Surface and Volume Properties
  Accessible surface: 794.432  Positive charged surface: 481.11  Negative charged surface: 313.322  Volume: 428.625
  Hydrophobic surface: 636.7  Hydrophilic surface: 157.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.