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ENAMINE-ZINC03279080

 MMsINC code: MMs01346938
Type: Neutral
Formula: C31H33NO6S
SMILES:   S(=O)(=O)(N(CCCC)c1ccccc1)c1cc(ccc1)C(OCC1=CC(Oc2c1cc(C(C)C)
c(c2)C)=O)=O
InChI:   InChI=1/C31H33NO6S/c1-5-6-15-32(25-12-8-7-9-13-25)39(35,36)26-14-10-11-23(17-26)31(34)37-20-24-18-30(33)38-29-16-22(4)27(21(2)3)19-28(24)29/h7-14,16-19,21H,5-6,15,20H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.672 g/mol  logS: -9.71656  SlogP: 6.27322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495774  Sterimol/B1: 2.32426  Sterimol/B2: 2.4446  Sterimol/B3: 7.09674
  Sterimol/B4: 9.48214  Sterimol/L: 22.4835 
 
 Surface and Volume Properties
  Accessible surface: 861.852  Positive charged surface: 481.747  Negative charged surface: 380.105  Volume: 518.625
  Hydrophobic surface: 640.504  Hydrophilic surface: 221.348
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.