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ACROSORGANICS-ZINC01611595

 MMsINC code: MMs00009888
Type: Neutral
Formula: C7H17NO7S
SMILES:   S(O)(=O)(=O)CC(O)CNC(CO)(CO)CO
InChI:   InChI=1/C7H17NO7S/c9-3-7(4-10,5-11)8-1-6(12)2-16(13,14)15/h6,8-12H,1-5H2,(H,13,14,15)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=49.9444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.279 g/mol  logS: 1.43213  SlogP: -4.0253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105917  Sterimol/B1: 2.965  Sterimol/B2: 3.52311  Sterimol/B3: 4.47428
  Sterimol/B4: 4.58193  Sterimol/L: 14.1951 
 
 Surface and Volume Properties
  Accessible surface: 444.982  Positive charged surface: 307.149  Negative charged surface: 137.833  Volume: 209.875
  Hydrophobic surface: 153.978  Hydrophilic surface: 291.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00009889
ACROSORGANICS-ZINC01611595