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ENAMINE-ZINC02664267

 MMsINC code: MMs01284234
Type: Neutral
Formula: C21H27N3O5S2
SMILES:   s1cccc1CNC(=O)CN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)CC
InChI:   InChI=1/C21H27N3O5S2/c1-3-23(15-20(25)22-14-17-5-4-12-30-17)21(26)19-13-18(7-6-16(19)2)31(27,28)24-8-10-29-11-9-24/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=93.7199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.595 g/mol  logS: -4.17833  SlogP: 2.12232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068254  Sterimol/B1: 2.10913  Sterimol/B2: 5.95367  Sterimol/B3: 6.39794
  Sterimol/B4: 6.83015  Sterimol/L: 20.4922 
 
 Surface and Volume Properties
  Accessible surface: 722.034  Positive charged surface: 437.098  Negative charged surface: 284.936  Volume: 419.125
  Hydrophobic surface: 565.873  Hydrophilic surface: 156.161
 
 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.