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ASINEX-ZINC04411247

 MMsINC code: MMs00333455
Type: Neutral
Formula: C16H28N2O6S
SMILES:   S1CC(NC(OC)=O)C(NC(OC)=O)C1CCCCC(OCCC)=O
InChI:   InChI=1/C16H28N2O6S/c1-4-9-24-13(19)8-6-5-7-12-14(18-16(21)23-3)11(10-25-12)17-15(20)22-2/h11-12,14H,4-10H2,1-3H3,(H,17,20)(H,18,21)/t11-,12+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=23.1613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.474 g/mol  logS: -2.65442  SlogP: 2.0646  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0336333  Sterimol/B1: 2.86223  Sterimol/B2: 4.45527  Sterimol/B3: 4.60251
  Sterimol/B4: 6.03674  Sterimol/L: 22.6663 
 
 Surface and Volume Properties
  Accessible surface: 693.543  Positive charged surface: 536.112  Negative charged surface: 157.432  Volume: 352.875
  Hydrophobic surface: 506.421  Hydrophilic surface: 187.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.