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ASINEX-ZINC03613834

 MMsINC code: MMs00289153
Type: Neutral
Formula: C10H18N2O5S
SMILES:   S(OC(C(CO)(C)C)C(=O)NCCC#N)(=O)(=O)C
InChI:   InChI=1/C10H18N2O5S/c1-10(2,7-13)8(17-18(3,15)16)9(14)12-6-4-5-11/h8,13H,4,6-7H2,1-3H3,(H,12,14)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=48.6404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.329 g/mol  logS: -0.7909  SlogP: -0.620416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165453  Sterimol/B1: 2.23096  Sterimol/B2: 2.672  Sterimol/B3: 4.88956
  Sterimol/B4: 6.4589  Sterimol/L: 14.1435 
 
 Surface and Volume Properties
  Accessible surface: 474.653  Positive charged surface: 281.985  Negative charged surface: 192.668  Volume: 244.875
  Hydrophobic surface: 232.887  Hydrophilic surface: 241.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.