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ENAMINE-ZINC03347065

 MMsINC code: MMs01387056
Type: Neutral
Formula: C29H28N2O6S
SMILES:   S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(OCC(=O)N(CC)c1c2c(ccc
1)cccc2)=O
InChI:   InChI=1/C29H28N2O6S/c1-4-31(27-14-8-10-21-9-5-6-13-26(21)27)28(32)20-37-29(33)22-11-7-12-25(19-22)38(34,35)30(2)23-15-17-24(36-3)18-16-23/h5-19H,4,20H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.617 g/mol  logS: -7.64994  SlogP: 4.8834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495955  Sterimol/B1: 2.52362  Sterimol/B2: 4.49553  Sterimol/B3: 4.88996
  Sterimol/B4: 7.14183  Sterimol/L: 23.9818 
 
 Surface and Volume Properties
  Accessible surface: 842.496  Positive charged surface: 505.847  Negative charged surface: 328.487  Volume: 493.5
  Hydrophobic surface: 699.278  Hydrophilic surface: 143.218
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.