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ENAMINE-ZINC03301350

 MMsINC code: MMs01358770
Type: Neutral
Formula: C29H27NO6S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)\C=C\C(OCC1=CC(Oc2c1c1c(cc2)cc
cc1)=O)=O
InChI:   InChI=1/C29H27NO6S/c31-27(16-11-21-9-13-24(14-10-21)37(33,34)30-17-5-1-2-6-18-30)35-20-23-19-28(32)36-26-15-12-22-7-3-4-8-25(22)29(23)26/h3-4,7-16,19H,1-2,5-6,17-18,20H2/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.602 g/mol  logS: -8.20984  SlogP: 4.9635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187607  Sterimol/B1: 2.40951  Sterimol/B2: 3.00225  Sterimol/B3: 4.52651
  Sterimol/B4: 8.82401  Sterimol/L: 24.1088 
 
 Surface and Volume Properties
  Accessible surface: 800.076  Positive charged surface: 436.029  Negative charged surface: 355.203  Volume: 472.875
  Hydrophobic surface: 648.98  Hydrophilic surface: 151.096
 
 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: 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.