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CHEMDIV-ZINC07007076

 MMsINC code: MMs01071832
Type: Neutral
Formula: C19H24N2O6S
SMILES:   S(=O)(=O)(N1CC(CC1)c1cc(OC)ccc1OC)c1cc(n(c1)C)C(OC)=O
InChI:   InChI=1/C19H24N2O6S/c1-20-12-15(10-17(20)19(22)27-4)28(23,24)21-8-7-13(11-21)16-9-14(25-2)5-6-18(16)26-3/h5-6,9-10,12-13H,7-8,11H2,1-4H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.475 g/mol  logS: -2.32562  SlogP: 2.3663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787675  Sterimol/B1: 2.18901  Sterimol/B2: 4.79392  Sterimol/B3: 6.301
  Sterimol/B4: 6.76786  Sterimol/L: 19.388 
 
 Surface and Volume Properties
  Accessible surface: 683.023  Positive charged surface: 514.782  Negative charged surface: 168.241  Volume: 368.625
  Hydrophobic surface: 554.44  Hydrophilic surface: 128.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.