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ENAMINE-ZINC03395909

 MMsINC code: MMs01416939
Type: Neutral
Formula: C19H26N2O5S
SMILES:   s1c2c(CCCC2)c(C(OCC(=O)N2CC(OC(C2)C)C)=O)c1NC(=O)C
InChI:   InChI=1/C19H26N2O5S/c1-11-8-21(9-12(2)26-11)16(23)10-25-19(24)17-14-6-4-5-7-15(14)27-18(17)20-13(3)22/h11-12H,4-10H2,1-3H3,(H,20,22)/t11-,12+

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Potential Energy
Epot(MMFF94)=91.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.492 g/mol  logS: -4.04236  SlogP: 2.37784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989966  Sterimol/B1: 2.48865  Sterimol/B2: 5.24252  Sterimol/B3: 6.99206
  Sterimol/B4: 7.81054  Sterimol/L: 16.8888 
 
 Surface and Volume Properties
  Accessible surface: 685.511  Positive charged surface: 470.041  Negative charged surface: 215.471  Volume: 365.375
  Hydrophobic surface: 524.565  Hydrophilic surface: 160.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.