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ENAMINE-ZINC03307413

 MMsINC code: MMs01361981
Type: Neutral
Formula: C29H32N2O6S
SMILES:   S(=O)(=O)(N1CCCc2c1cccc2)c1ccc(cc1)C(OCC(=O)c1cc(n(CC2OCCC2)
c1C)C)=O
InChI:   InChI=1/C29H32N2O6S/c1-20-17-26(21(2)30(20)18-24-9-6-16-36-24)28(32)19-37-29(33)23-11-13-25(14-12-23)38(34,35)31-15-5-8-22-7-3-4-10-27(22)31/h3-4,7,10-14,17,24H,5-6,8-9,15-16,18-19H2,1-2H3/t24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.649 g/mol  logS: -5.64795  SlogP: 4.73151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288827  Sterimol/B1: 2.21504  Sterimol/B2: 3.28479  Sterimol/B3: 6.26951
  Sterimol/B4: 8.11607  Sterimol/L: 24.1434 
 
 Surface and Volume Properties
  Accessible surface: 841.367  Positive charged surface: 529.127  Negative charged surface: 312.24  Volume: 497.875
  Hydrophobic surface: 712.212  Hydrophilic surface: 129.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.