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PUBCHEM-ZINC03939322

 MMsINC code: MMs03084898
Type: Neutral
Formula: C18H21N3O8S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)c2ccc(OC)cc2)C1C(=O)NO)c1ccc(OC)cc1
InChI:   InChI=1/C18H21N3O8S2/c1-28-13-3-7-15(8-4-13)30(24,25)20-11-12-21(18(20)17(22)19-23)31(26,27)16-9-5-14(29-2)6-10-16/h3-10,18,23H,11-12H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=126.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.511 g/mol  logS: -3.21862  SlogP: 0.2305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595418  Sterimol/B1: 4.04162  Sterimol/B2: 4.30207  Sterimol/B3: 4.81339
  Sterimol/B4: 5.44529  Sterimol/L: 20.805 
 
 Surface and Volume Properties
  Accessible surface: 659.611  Positive charged surface: 406.127  Negative charged surface: 253.484  Volume: 381.75
  Hydrophobic surface: 467.991  Hydrophilic surface: 191.62
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.