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CHEMDIV-ZINC04762487

 MMsINC code: MMs00949211
Type: Neutral
Formula: C23H25N3O6S
SMILES:   S(=O)(=O)(N1CCC2(OCCO2)CC1)c1cc2c(oc(C(=O)NCc3ncccc3)c2C)cc1
InChI:   InChI=1/C23H25N3O6S/c1-16-19-14-18(33(28,29)26-10-7-23(8-11-26)30-12-13-31-23)5-6-20(19)32-21(16)22(27)25-15-17-4-2-3-9-24-17/h2-6,9,14H,7-8,10-13,15H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.534 g/mol  logS: -4.90843  SlogP: 2.86022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752109  Sterimol/B1: 2.39689  Sterimol/B2: 3.46819  Sterimol/B3: 6.30848
  Sterimol/B4: 7.83417  Sterimol/L: 21.7622 
 
 Surface and Volume Properties
  Accessible surface: 743.856  Positive charged surface: 507.993  Negative charged surface: 229.936  Volume: 419.75
  Hydrophobic surface: 611.428  Hydrophilic surface: 132.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.