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ENAMINE-ZINC02624397

 MMsINC code: MMs01257633
Type: Neutral
Formula: C23H24N2O5S
SMILES:   S(=O)(=O)(N(Cc1occc1)CC(=O)N1CCc2c1cccc2)c1ccc(OCC)cc1
InChI:   InChI=1/C23H24N2O5S/c1-2-29-19-9-11-21(12-10-19)31(27,28)24(16-20-7-5-15-30-20)17-23(26)25-14-13-18-6-3-4-8-22(18)25/h3-12,15H,2,13-14,16-17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.52 g/mol  logS: -5.26981  SlogP: 3.72487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079342  Sterimol/B1: 3.25126  Sterimol/B2: 4.95235  Sterimol/B3: 4.97901
  Sterimol/B4: 9.4001  Sterimol/L: 17.7417 
 
 Surface and Volume Properties
  Accessible surface: 696.768  Positive charged surface: 407.184  Negative charged surface: 289.584  Volume: 402.625
  Hydrophobic surface: 591.936  Hydrophilic surface: 104.832
 
 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.