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NIH-ZINC04057848

 MMsINC code: MMs02529942
Type: Neutral
Formula: C23H31N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(OCC(O)CN2CCN(CC2)c2ccccc2O)cc1
InChI:   InChI=1/C23H31N3O6S/c27-19(17-24-9-11-25(12-10-24)22-3-1-2-4-23(22)28)18-32-20-5-7-21(8-6-20)33(29,30)26-13-15-31-16-14-26/h1-8,19,27-28H,9-18H2/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=189.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.582 g/mol  logS: -2.84429  SlogP: 0.975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037548  Sterimol/B1: 3.07679  Sterimol/B2: 3.41757  Sterimol/B3: 4.97715
  Sterimol/B4: 5.74483  Sterimol/L: 24.1368 
 
 Surface and Volume Properties
  Accessible surface: 779.716  Positive charged surface: 550.807  Negative charged surface: 228.909  Volume: 437.25
  Hydrophobic surface: 610.24  Hydrophilic surface: 169.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs02529943
NIH-ZINC04057848