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ANALYTICONDISCOVERY-ZINC04235451

 MMsINC code: MMs00031427
Type: Neutral
Formula: C18H20N2O6S
SMILES:   S(=O)(=O)(NC1C2OCC(OC(=O)Nc3c4c(ccc3)cccc4)C2OC1)C
InChI:   InChI=1/C18H20N2O6S/c1-27(22,23)20-14-9-24-17-15(10-25-16(14)17)26-18(21)19-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,14-17,20H,9-10H2,1H3,(H,19,21)/t14-,15+,16+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=88.5767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.432 g/mol  logS: -3.93309  SlogP: 1.4723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239402  Sterimol/B1: 2.45008  Sterimol/B2: 3.93075  Sterimol/B3: 4.26649
  Sterimol/B4: 5.78254  Sterimol/L: 19.5684 
 
 Surface and Volume Properties
  Accessible surface: 628.977  Positive charged surface: 382.112  Negative charged surface: 237.576  Volume: 339.875
  Hydrophobic surface: 472.963  Hydrophilic surface: 156.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.