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ENAMINE-ZINC03305315

 MMsINC code: MMs01360731
Type: Neutral
Formula: C27H26N2O6S
SMILES:   S(=O)(=O)(N(C)c1ccc(OCC)cc1)c1cc(C(OCC(=O)c2c3c([nH]c2)cccc3
)=O)c(cc1)C
InChI:   InChI=1/C27H26N2O6S/c1-4-34-20-12-10-19(11-13-20)29(3)36(32,33)21-14-9-18(2)23(15-21)27(31)35-17-26(30)24-16-28-25-8-6-5-7-22(24)25/h5-16,28H,4,17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.579 g/mol  logS: -6.74469  SlogP: 4.73982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586442  Sterimol/B1: 2.14285  Sterimol/B2: 3.34529  Sterimol/B3: 5.04154
  Sterimol/B4: 13.251  Sterimol/L: 17.5217 
 
 Surface and Volume Properties
  Accessible surface: 802.07  Positive charged surface: 479.5  Negative charged surface: 316.883  Volume: 463.875
  Hydrophobic surface: 623.87  Hydrophilic surface: 178.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.