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NIH-ZINC02938809

 MMsINC code: MMs02525041
Type: Neutral
Formula: C24H30N2O6S
SMILES:   S(=O)(=O)(NC(CC(=O)N1CCC2(OCCO2)CC1)c1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C24H30N2O6S/c1-18-3-9-21(10-4-18)33(28,29)25-22(19-5-7-20(30-2)8-6-19)17-23(27)26-13-11-24(12-14-26)31-15-16-32-24/h3-10,22,25H,11-17H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.578 g/mol  logS: -4.50602  SlogP: 2.87432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632304  Sterimol/B1: 3.86429  Sterimol/B2: 4.07591  Sterimol/B3: 4.38936
  Sterimol/B4: 7.66786  Sterimol/L: 19.6098 
 
 Surface and Volume Properties
  Accessible surface: 723.09  Positive charged surface: 532.883  Negative charged surface: 190.208  Volume: 439.25
  Hydrophobic surface: 613.91  Hydrophilic surface: 109.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.