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NIH-ZINC04196226

 MMsINC code: MMs02533412
Type: Neutral
Formula: C23H30N2O6S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ccc(OC)cc1)c1cc(OC)ccc1OC
InChI:   InChI=1/C23H30N2O6S/c1-29-19-6-4-17(5-7-19)10-13-24-23(26)18-11-14-25(15-12-18)32(27,28)22-16-20(30-2)8-9-21(22)31-3/h4-9,16,18H,10-15H2,1-3H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.567 g/mol  logS: -3.76038  SlogP: 2.47197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298155  Sterimol/B1: 3.13386  Sterimol/B2: 4.93575  Sterimol/B3: 5.09757
  Sterimol/B4: 5.51498  Sterimol/L: 24.66 
 
 Surface and Volume Properties
  Accessible surface: 767.236  Positive charged surface: 554.274  Negative charged surface: 212.962  Volume: 431.875
  Hydrophobic surface: 653.745  Hydrophilic surface: 113.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.