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PUBCHEM-ZINC04680792

 MMsINC code: MMs03154953
Type: Neutral
Formula: C19H16N2O6S
SMILES:   S\1\C(=C\C(OC)=O)\C(=O)N(Cc2occc2)/C/1=N\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C19H16N2O6S/c1-25-16(22)10-15-17(23)21(11-14-4-3-9-27-14)19(28-15)20-13-7-5-12(6-8-13)18(24)26-2/h3-10H,11H2,1-2H3/b15-10+,20-19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.411 g/mol  logS: -5.44477  SlogP: 3.1526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736785  Sterimol/B1: 2.47539  Sterimol/B2: 3.57485  Sterimol/B3: 4.2528
  Sterimol/B4: 10.0522  Sterimol/L: 17.9725 
 
 Surface and Volume Properties
  Accessible surface: 665.489  Positive charged surface: 419.819  Negative charged surface: 245.67  Volume: 349.125
  Hydrophobic surface: 519.015  Hydrophilic surface: 146.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.