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ENAMINE-ZINC03332709

 MMsINC code: MMs01377762
Type: Neutral
Formula: C31H26N2O5S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(OCC(=O)c1c2c(n(C)c1-c1ccccc
1)cccc2)=O
InChI:   InChI=1/C31H26N2O5S/c1-33-27-18-9-8-17-26(27)29(30(33)23-13-6-3-7-14-23)28(34)21-38-31(35)24-15-10-16-25(19-24)39(36,37)32-20-22-11-4-2-5-12-22/h2-19,32H,20-21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.624 g/mol  logS: -8.05083  SlogP: 5.9891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622281  Sterimol/B1: 4.64415  Sterimol/B2: 5.61545  Sterimol/B3: 6.0244
  Sterimol/B4: 7.50871  Sterimol/L: 21.0761 
 
 Surface and Volume Properties
  Accessible surface: 861.402  Positive charged surface: 465.438  Negative charged surface: 390.679  Volume: 497
  Hydrophobic surface: 714.04  Hydrophilic surface: 147.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.