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ENAMINE-ZINC03372718

 MMsINC code: MMs01402729
Type: Neutral
Formula: C18H16N2O5S
SMILES:   S(=O)(=O)(n1ncc(c1)C(=O)c1cc(OC)ccc1O)c1ccc(cc1)C
InChI:   InChI=1/C18H16N2O5S/c1-12-3-6-15(7-4-12)26(23,24)20-11-13(10-19-20)18(22)16-9-14(25-2)5-8-17(16)21/h3-11,21H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.401 g/mol  logS: -3.99704  SlogP: 2.37372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597224  Sterimol/B1: 2.43215  Sterimol/B2: 3.95131  Sterimol/B3: 4.17643
  Sterimol/B4: 7.17878  Sterimol/L: 19.0814 
 
 Surface and Volume Properties
  Accessible surface: 615.989  Positive charged surface: 345.289  Negative charged surface: 270.7  Volume: 327.5
  Hydrophobic surface: 442.761  Hydrophilic surface: 173.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.