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ENAMINE-ZINC03612898

 MMsINC code: MMs01524544
Type: Neutral
Formula: C22H25N3O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NNC(=O)Cc1c2c(oc1)cc(OC)cc2
InChI:   InChI=1/C22H25N3O6S/c1-4-25(5-2)32(28,29)18-8-6-7-15(11-18)22(27)24-23-21(26)12-16-14-31-20-13-17(30-3)9-10-19(16)20/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,26)(H,24,27)

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Potential Energy
Epot(MMFF94)=90.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.523 g/mol  logS: -5.70856  SlogP: 2.47557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327918  Sterimol/B1: 2.9344  Sterimol/B2: 3.67106  Sterimol/B3: 4.22745
  Sterimol/B4: 6.78584  Sterimol/L: 22.7548 
 
 Surface and Volume Properties
  Accessible surface: 744.974  Positive charged surface: 449.997  Negative charged surface: 291.442  Volume: 417.75
  Hydrophobic surface: 533.287  Hydrophilic surface: 211.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.