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ACROSORGANICS-ZINC02168582

 MMsINC code: MMs00013089
Type: Neutral
Formula: C7H17NO5S
SMILES:   S(O)(=O)(=O)CC(O)CNC(CO)(C)C
InChI:   InChI=1/C7H17NO5S/c1-7(2,5-9)8-3-6(10)4-14(11,12)13/h6,8-10H,3-5H2,1-2H3,(H,11,12,13)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.281 g/mol  logS: 0.37263  SlogP: -1.9701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100866  Sterimol/B1: 1.969  Sterimol/B2: 3.33919  Sterimol/B3: 3.65569
  Sterimol/B4: 5.05068  Sterimol/L: 14.201 
 
 Surface and Volume Properties
  Accessible surface: 424.749  Positive charged surface: 272.027  Negative charged surface: 152.722  Volume: 197.125
  Hydrophobic surface: 180.346  Hydrophilic surface: 244.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.