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ENAMINE-ZINC03580220

 MMsINC code: MMs01517178
Type: Neutral
Formula: C19H16N2O5S
SMILES:   S(Cc1cc(ccc1OC)C(=O)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C19H16N2O5S/c1-11(22)12-3-5-15(23-2)14(7-12)9-27-19-21-20-18(26-19)13-4-6-16-17(8-13)25-10-24-16/h3-8H,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.412 g/mol  logS: -7.0607  SlogP: 4.2352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311074  Sterimol/B1: 2.78624  Sterimol/B2: 3.63339  Sterimol/B3: 4.00175
  Sterimol/B4: 8.36982  Sterimol/L: 20.8306 
 
 Surface and Volume Properties
  Accessible surface: 651.999  Positive charged surface: 394.765  Negative charged surface: 257.234  Volume: 338.25
  Hydrophobic surface: 443.754  Hydrophilic surface: 208.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.