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ASINEX-ZINC04992802

 MMsINC code: MMs00425013
Type: Neutral
Formula: C4H9NO4S
SMILES:   S(=O)(=O)(NC(C(O)=O)C)C
InChI:   InChI=1/C4H9NO4S/c1-3(4(6)7)5-10(2,8)9/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=0.785893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.185 g/mol  logS: 0.27795  SlogP: -0.9913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14007  Sterimol/B1: 2.11871  Sterimol/B2: 2.54842  Sterimol/B3: 3.65346
  Sterimol/B4: 5.20745  Sterimol/L: 10.3666 
 
 Surface and Volume Properties
  Accessible surface: 320.341  Positive charged surface: 165.577  Negative charged surface: 154.764  Volume: 132.125
  Hydrophobic surface: 118.477  Hydrophilic surface: 201.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00425014
ASINEX-ZINC04992802