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ENAMINE-ZINC03544598

 MMsINC code: MMs01500035
Type: Neutral
Formula: C23H26N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(OC(C(=O)N1CCc2c1cccc2)C)=O
InChI:   InChI=1/C23H26N2O5S/c1-17(22(26)25-15-12-18-8-3-4-11-21(18)25)30-23(27)19-9-7-10-20(16-19)31(28,29)24-13-5-2-6-14-24/h3-4,7-11,16-17H,2,5-6,12-15H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=83.9795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.536 g/mol  logS: -4.83584  SlogP: 2.99577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272514  Sterimol/B1: 2.3876  Sterimol/B2: 3.12456  Sterimol/B3: 5.95363
  Sterimol/B4: 6.88726  Sterimol/L: 21.6215 
 
 Surface and Volume Properties
  Accessible surface: 716.175  Positive charged surface: 441.669  Negative charged surface: 274.506  Volume: 408.375
  Hydrophobic surface: 587.675  Hydrophilic surface: 128.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.