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OTAVA-ZINC01294005

 MMsINC code: MMs02560608
Type: Neutral
Formula: C22H23NO8S2
SMILES:   S(=O)(=O)(CCOc1cc(N(O)O)ccc1OCCS(=O)(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H23NO8S2/c24-23(25)18-11-12-21(30-13-15-32(26,27)19-7-3-1-4-8-19)22(17-18)31-14-16-33(28,29)20-9-5-2-6-10-20/h1-12,17,24-25H,13-16H2

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Potential Energy
Epot(MMFF94)=104.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.557 g/mol  logS: -4.68336  SlogP: 2.9768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502659  Sterimol/B1: 3.61696  Sterimol/B2: 3.62157  Sterimol/B3: 3.84712
  Sterimol/B4: 12.8303  Sterimol/L: 17.2492 
 
 Surface and Volume Properties
  Accessible surface: 788.716  Positive charged surface: 411.111  Negative charged surface: 377.605  Volume: 421.375
  Hydrophobic surface: 574.254  Hydrophilic surface: 214.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.