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ENAMINE-ZINC02652860

 MMsINC code: MMs01276615
Type: Neutral
Formula: C27H24N2O6S
SMILES:   S(=O)(=O)(N(CC=C)c1ccccc1OC)c1cc(ccc1)C(OCC(=O)c1c2c([nH]c1)
cccc2)=O
InChI:   InChI=1/C27H24N2O6S/c1-3-15-29(24-13-6-7-14-26(24)34-2)36(32,33)20-10-8-9-19(16-20)27(31)35-18-25(30)22-17-28-23-12-5-4-11-21(22)23/h3-14,16-17,28H,1,15,18H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.563 g/mol  logS: -6.43979  SlogP: 4.5975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281115  Sterimol/B1: 2.66411  Sterimol/B2: 3.60074  Sterimol/B3: 5.12256
  Sterimol/B4: 8.23598  Sterimol/L: 22.63 
 
 Surface and Volume Properties
  Accessible surface: 790.727  Positive charged surface: 444.963  Negative charged surface: 340.379  Volume: 462.375
  Hydrophobic surface: 586.068  Hydrophilic surface: 204.659
 
 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.