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CHEMDIV-ZINC07005138

 MMsINC code: MMs01070626
Type: Neutral
Formula: C18H22N2O6S
SMILES:   S(=O)(=O)(N1CCC2(OCCO2)CC1)c1cc(ccc1OC)-c1onc(c1)C
InChI:   InChI=1/C18H22N2O6S/c1-13-11-16(26-19-13)14-3-4-15(23-2)17(12-14)27(21,22)20-7-5-18(6-8-20)24-9-10-25-18/h3-4,11-12H,5-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.448 g/mol  logS: -3.7462  SlogP: 2.18622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760919  Sterimol/B1: 2.46855  Sterimol/B2: 3.64296  Sterimol/B3: 5.29095
  Sterimol/B4: 7.76868  Sterimol/L: 18.4196 
 
 Surface and Volume Properties
  Accessible surface: 624.206  Positive charged surface: 423.672  Negative charged surface: 200.534  Volume: 345.375
  Hydrophobic surface: 530.036  Hydrophilic surface: 94.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.