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ANALYTICONDISCOVERY-ZINC04277799

 MMsINC code: MMs00035332
Type: Neutral
Formula: C18H27N3O8S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)C)CC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)
C
InChI:   InChI=1/C18H27N3O8S2/c1-28-14-7-5-13(6-8-14)11-15(18(23)29-2)19-17(22)16-12-20(30(3,24)25)9-10-21(16)31(4,26)27/h5-8,15-16H,9-12H2,1-4H3,(H,19,22)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.559 g/mol  logS: -1.96795  SlogP: -1.19913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217302  Sterimol/B1: 2.52587  Sterimol/B2: 4.81633  Sterimol/B3: 5.729
  Sterimol/B4: 11.5242  Sterimol/L: 16.2913 
 
 Surface and Volume Properties
  Accessible surface: 692.559  Positive charged surface: 466.562  Negative charged surface: 225.997  Volume: 404.375
  Hydrophobic surface: 539.117  Hydrophilic surface: 153.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.