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CHEMDIV-ZINC01018720

 MMsINC code: MMs00861555
Type: Neutral
Formula: C19H22N2O5S
SMILES:   S(=O)(=O)(N1N=C(CC1c1cc(OC)ccc1OC)c1ccc(OC)cc1)C
InChI:   InChI=1/C19H22N2O5S/c1-24-14-7-5-13(6-8-14)17-12-18(21(20-17)27(4,22)23)16-11-15(25-2)9-10-19(16)26-3/h5-11,18H,12H2,1-4H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.46 g/mol  logS: -3.54875  SlogP: 2.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213111  Sterimol/B1: 2.41998  Sterimol/B2: 5.82513  Sterimol/B3: 5.98558
  Sterimol/B4: 8.58711  Sterimol/L: 16.659 
 
 Surface and Volume Properties
  Accessible surface: 654.223  Positive charged surface: 463.472  Negative charged surface: 190.751  Volume: 356.25
  Hydrophobic surface: 568.227  Hydrophilic surface: 85.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.