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ENAMINE-ZINC03306052

 MMsINC code: MMs01361212
Type: Neutral
Formula: C26H24N2O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)c1n2c(cc1-c1cc(OC)ccc1)C=C
C=C2
InChI:   InChI=1/C26H24N2O5S/c1-32-22-9-4-6-19(16-22)24-18-21-8-2-3-11-28(21)25(24)26(29)20-7-5-10-23(17-20)34(30,31)27-12-14-33-15-13-27/h2-11,16-18H,12-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.553 g/mol  logS: -5.68335  SlogP: 3.9131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12237  Sterimol/B1: 2.13679  Sterimol/B2: 3.81322  Sterimol/B3: 5.30074
  Sterimol/B4: 12.4686  Sterimol/L: 17.0017 
 
 Surface and Volume Properties
  Accessible surface: 739.532  Positive charged surface: 461.57  Negative charged surface: 277.962  Volume: 435.25
  Hydrophobic surface: 638.681  Hydrophilic surface: 100.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.