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ACROSORGANICS-ZINC02539205

 MMsINC code: MMs00014008
Type: Neutral
Formula: C10H19NO4S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(O)=O)C
InChI:   InChI=1/C10H19NO4S/c1-10(2,3)15-9(14)11-7(8(12)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=26.5651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.331 g/mol  logS: -2.01105  SlogP: 1.7174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819342  Sterimol/B1: 3.2009  Sterimol/B2: 3.61512  Sterimol/B3: 5.32128
  Sterimol/B4: 5.34692  Sterimol/L: 13.7393 
 
 Surface and Volume Properties
  Accessible surface: 493.414  Positive charged surface: 313.507  Negative charged surface: 179.907  Volume: 237.75
  Hydrophobic surface: 279.503  Hydrophilic surface: 213.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00014009
ACROSORGANICS-ZINC02539205