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ANALYTICONDISCOVERY-ZINC05397945

 MMsINC code: MMs00036116
Type: Neutral
Formula: C20H23N3O6S2
SMILES:   s1cccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1C(=O)NC(C(OC)=O)C
InChI:   InChI=1/C20H23N3O6S2/c1-14(20(26)29-2)21-18(24)16-13-22(31(27,28)15-7-4-3-5-8-15)10-11-23(16)19(25)17-9-6-12-30-17/h3-9,12,14,16H,10-11,13H2,1-2H3,(H,21,24)/t14-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=131.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.551 g/mol  logS: -3.99638  SlogP: 0.9411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156158  Sterimol/B1: 2.4502  Sterimol/B2: 2.72111  Sterimol/B3: 6.26343
  Sterimol/B4: 8.16  Sterimol/L: 17.7511 
 
 Surface and Volume Properties
  Accessible surface: 645.418  Positive charged surface: 365.723  Negative charged surface: 279.695  Volume: 398.5
  Hydrophobic surface: 499.465  Hydrophilic surface: 145.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.