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ENAMINE-ZINC01132531

 MMsINC code: MMs01238490
Type: Neutral
Formula: C23H21N3O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2cc3c4CCCCc4oc3cc2)cc1
InChI:   InChI=1/C23H21N3O5S2/c27-22(14-30-16-7-10-21-19(13-16)18-3-1-2-4-20(18)31-21)25-15-5-8-17(9-6-15)33(28,29)26-23-24-11-12-32-23/h5-13H,1-4,14H2,(H,24,26)(H,25,27)

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Potential Energy
Epot(MMFF94)=87.7231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.569 g/mol  logS: -7.09904  SlogP: 4.58634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179499  Sterimol/B1: 3.56867  Sterimol/B2: 3.72431  Sterimol/B3: 4.29566
  Sterimol/B4: 6.17137  Sterimol/L: 23.3857 
 
 Surface and Volume Properties
  Accessible surface: 739.206  Positive charged surface: 452.627  Negative charged surface: 281.186  Volume: 414.125
  Hydrophobic surface: 561.049  Hydrophilic surface: 178.157
 
 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.