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CHEMSTAR-ZINC03158399

 MMsINC code: MMs01084804
Type: Neutral
Formula: C9H19NO6S
SMILES:   S(O)(=O)(=O)CCCNC(=O)C(O)C(CO)(C)C
InChI:   InChI=1/C9H19NO6S/c1-9(2,6-11)7(12)8(13)10-4-3-5-17(14,15)16/h7,11-12H,3-6H2,1-2H3,(H,10,13)(H,14,15,16)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=32.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.318 g/mol  logS: -0.18566  SlogP: -1.8058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100627  Sterimol/B1: 2.44848  Sterimol/B2: 2.75033  Sterimol/B3: 4.78354
  Sterimol/B4: 5.55034  Sterimol/L: 14.7718 
 
 Surface and Volume Properties
  Accessible surface: 470.737  Positive charged surface: 286.843  Negative charged surface: 183.894  Volume: 232.875
  Hydrophobic surface: 200.23  Hydrophilic surface: 270.507
 
 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


MMs01084805
CHEMSTAR-ZINC03158399