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CHEMDIV-ZINC05051153

 MMsINC code: MMs00983486
Type: Neutral
Formula: C21H15NO6S
SMILES:   s1c-2c(cc1C(=O)Nc1cc3OCOc3cc1C(OC)=O)COc1c-2cccc1
InChI:   InChI=1/C21H15NO6S/c1-25-21(24)13-7-16-17(28-10-27-16)8-14(13)22-20(23)18-6-11-9-26-15-5-3-2-4-12(15)19(11)29-18/h2-8H,9-10H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=111.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.418 g/mol  logS: -6.06633  SlogP: 4.3415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294039  Sterimol/B1: 2.21719  Sterimol/B2: 2.37722  Sterimol/B3: 4.19373
  Sterimol/B4: 9.01534  Sterimol/L: 18.7625 
 
 Surface and Volume Properties
  Accessible surface: 644.487  Positive charged surface: 408.344  Negative charged surface: 236.143  Volume: 350.25
  Hydrophobic surface: 503.526  Hydrophilic surface: 140.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.