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ANALYTICONDISCOVERY-ZINC04235628

 MMsINC code: MMs00031491
Type: Neutral
Formula: C23H23N3O7S
SMILES:   S(=O)(=O)(NC1C2OCC(OC(=O)Nc3ccc(OC)cc3)C2OC1)c1c2ncccc2ccc1
InChI:   InChI=1/C23H23N3O7S/c1-30-16-9-7-15(8-10-16)25-23(27)33-18-13-32-21-17(12-31-22(18)21)26-34(28,29)19-6-2-4-14-5-3-11-24-20(14)19/h2-11,17-18,21-22,26H,12-13H2,1H3,(H,25,27)/t17-,18+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.517 g/mol  logS: -4.51799  SlogP: 2.3052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570854  Sterimol/B1: 3.59723  Sterimol/B2: 4.65323  Sterimol/B3: 5.03133
  Sterimol/B4: 7.12225  Sterimol/L: 21.1217 
 
 Surface and Volume Properties
  Accessible surface: 742.158  Positive charged surface: 486.99  Negative charged surface: 251.826  Volume: 417.25
  Hydrophobic surface: 571.259  Hydrophilic surface: 170.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.