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NCID-ZINC01642986

 MMsINC code: MMs02284614
Type: Neutral
Formula: C8H15NO7S
SMILES:   S(O)(=O)(=O)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C8H15NO7S/c1-8(2,3)16-7(12)9-5(6(10)11)4-17(13,14)15/h5H,4H2,1-3H3,(H,9,12)(H,10,11)(H,13,14,15)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=6.13379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.274 g/mol  logS: -0.83795  SlogP: -0.7136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101018  Sterimol/B1: 2.17244  Sterimol/B2: 3.57971  Sterimol/B3: 4.69222
  Sterimol/B4: 6.13674  Sterimol/L: 12.5738 
 
 Surface and Volume Properties
  Accessible surface: 461.798  Positive charged surface: 262.183  Negative charged surface: 199.615  Volume: 217.5
  Hydrophobic surface: 175.975  Hydrophilic surface: 285.823
 
 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


MMs02284615
NCID-ZINC01642986