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ENAMINE-ZINC03481286

 MMsINC code: MMs01466176
Type: Neutral
Formula: C21H23ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)NCc2ccc(cc2)C)=O)cc1
InChI:   InChI=1/C21H23ClN2O5S/c1-15-4-6-16(7-5-15)13-23-20(25)14-29-21(26)19-3-2-12-24(19)30(27,28)18-10-8-17(22)9-11-18/h4-11,19H,2-3,12-14H2,1H3,(H,23,25)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=83.0452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.943 g/mol  logS: -5.40767  SlogP: 2.92752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504872  Sterimol/B1: 3.36765  Sterimol/B2: 4.81272  Sterimol/B3: 6.14195
  Sterimol/B4: 6.62752  Sterimol/L: 19.0963 
 
 Surface and Volume Properties
  Accessible surface: 726.391  Positive charged surface: 411.354  Negative charged surface: 315.037  Volume: 398.375
  Hydrophobic surface: 599.87  Hydrophilic surface: 126.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.