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ENAMINE-ZINC03317165

 MMsINC code: MMs01367699
Type: Neutral
Formula: C23H26N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(OCC(=O)N1c2c(CC1C)cccc2)=O
InChI:   InChI=1/C23H26N2O5S/c1-17-15-19-7-3-4-8-21(19)25(17)22(26)16-30-23(27)18-9-11-20(12-10-18)31(28,29)24-13-5-2-6-14-24/h3-4,7-12,17H,2,5-6,13-16H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=95.6259 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: 0.0333353  Sterimol/B1: 2.32728  Sterimol/B2: 3.3057  Sterimol/B3: 4.85063
  Sterimol/B4: 8.06933  Sterimol/L: 21.1112 
 
 Surface and Volume Properties
  Accessible surface: 717.512  Positive charged surface: 446.275  Negative charged surface: 271.237  Volume: 405.5
  Hydrophobic surface: 578.463  Hydrophilic surface: 139.049
 
 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.