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ENAMINE-ZINC03322528

 MMsINC code: MMs01371008
Type: Neutral
Formula: C32H26N2O4S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)COC(=O)\C(=C/c2ccccc2OC)\c2ccccc2
)cc1)C
InChI:   InChI=1/C32H26N2O4S/c1-21-12-17-27-29(18-21)39-31(34-27)23-13-15-25(16-14-23)33-30(35)20-38-32(36)26(22-8-4-3-5-9-22)19-24-10-6-7-11-28(24)37-2/h3-19H,20H2,1-2H3,(H,33,35)/b26-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.636 g/mol  logS: -9.94142  SlogP: 7.00282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174053  Sterimol/B1: 3.45572  Sterimol/B2: 3.89587  Sterimol/B3: 4.42622
  Sterimol/B4: 6.90269  Sterimol/L: 26.2838 
 
 Surface and Volume Properties
  Accessible surface: 890.561  Positive charged surface: 540.844  Negative charged surface: 349.717  Volume: 507.5
  Hydrophobic surface: 781.607  Hydrophilic surface: 108.954
 
 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.