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PUBCHEM-ZINC06372893

 MMsINC code: MMs03690534
Type: Neutral
Formula: C20H18N2O5S
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)N(CCNC(=O)\C=C/c2occc2)C1=O
InChI:   InChI=1/C20H18N2O5S/c1-26-15-6-4-14(5-7-15)13-17-19(24)22(20(25)28-17)11-10-21-18(23)9-8-16-3-2-12-27-16/h2-9,12-13H,10-11H2,1H3,(H,21,23)/b9-8-,17-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.439 g/mol  logS: -5.23291  SlogP: 3.1541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013605  Sterimol/B1: 3.26235  Sterimol/B2: 3.38179  Sterimol/B3: 3.56199
  Sterimol/B4: 6.44695  Sterimol/L: 20.4164 
 
 Surface and Volume Properties
  Accessible surface: 646.913  Positive charged surface: 364.324  Negative charged surface: 282.589  Volume: 357.375
  Hydrophobic surface: 490.402  Hydrophilic surface: 156.511
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.