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ENAMINE-ZINC03209692

 MMsINC code: MMs01307204
Type: Neutral
Formula: C25H31N3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(OCC(=O)N2C3C(c4cc(ccc24)C)CN(CC3)C)
cc1
InChI:   InChI=1/C25H31N3O5S/c1-18-3-8-23-21(15-18)22-16-26(2)10-9-24(22)28(23)25(29)17-33-19-4-6-20(7-5-19)34(30,31)27-11-13-32-14-12-27/h3-8,15,22,24H,9-14,16-17H2,1-2H3/t22-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=139.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.605 g/mol  logS: -4.31159  SlogP: 2.22922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386725  Sterimol/B1: 2.11466  Sterimol/B2: 3.57201  Sterimol/B3: 4.59651
  Sterimol/B4: 10.0415  Sterimol/L: 20.3736 
 
 Surface and Volume Properties
  Accessible surface: 761.926  Positive charged surface: 537.037  Negative charged surface: 224.89  Volume: 450.5
  Hydrophobic surface: 659.328  Hydrophilic surface: 102.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01307205
ENAMINE-ZINC03209692