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ENAMINE-ZINC03325704

 MMsINC code: MMs01373017
Type: Neutral
Formula: C28H30N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OCC(=O)N1CCc2c1cccc2)=O)c1cc(ccc1C)C(C)
(C)C
InChI:   InChI=1/C28H30N2O5S/c1-19-13-14-21(28(2,3)4)17-25(19)36(33,34)29-23-11-7-6-10-22(23)27(32)35-18-26(31)30-16-15-20-9-5-8-12-24(20)30/h5-14,17,29H,15-16,18H2,1-4H3

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Potential Energy
Epot(MMFF94)=154.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.623 g/mol  logS: -7.68281  SlogP: 4.83939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340312  Sterimol/B1: 2.51342  Sterimol/B2: 2.58287  Sterimol/B3: 5.54675
  Sterimol/B4: 8.78986  Sterimol/L: 21.6604 
 
 Surface and Volume Properties
  Accessible surface: 781.772  Positive charged surface: 454.289  Negative charged surface: 327.484  Volume: 472
  Hydrophobic surface: 605.644  Hydrophilic surface: 176.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.