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ENAMINE-ZINC03339250

 MMsINC code: MMs01382065
Type: Neutral
Formula: C28H30N2O6S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(OC(C(=O)Nc1cc(ccc1OC)C)c1cccc
c1)=O
InChI:   InChI=1/C28H30N2O6S/c1-20-11-16-25(35-2)24(19-20)29-27(31)26(21-9-5-3-6-10-21)36-28(32)22-12-14-23(15-13-22)37(33,34)30-17-7-4-8-18-30/h3,5-6,9-16,19,26H,4,7-8,17-18H2,1-2H3,(H,29,31)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.622 g/mol  logS: -6.72295  SlogP: 4.81052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406271  Sterimol/B1: 2.32275  Sterimol/B2: 3.91621  Sterimol/B3: 4.09472
  Sterimol/B4: 12.0133  Sterimol/L: 21.3643 
 
 Surface and Volume Properties
  Accessible surface: 845.01  Positive charged surface: 539.828  Negative charged surface: 305.182  Volume: 486.75
  Hydrophobic surface: 733.279  Hydrophilic surface: 111.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.