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IFLAB-ZINC02457097

 MMsINC code: MMs01990226
Type: Neutral
Formula: C9H16N2O7S
SMILES:   S(O)(=O)(=O)CC(O)CN1CCN(CC1)C(=O)C(O)=O
InChI:   InChI=1/C9H16N2O7S/c12-7(6-19(16,17)18)5-10-1-3-11(4-2-10)8(13)9(14)15/h7,12H,1-6H2,(H,14,15)(H,16,17,18)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=83.1354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.3 g/mol  logS: 0.4823  SlogP: -3.1018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550092  Sterimol/B1: 2.73953  Sterimol/B2: 2.95738  Sterimol/B3: 3.5898
  Sterimol/B4: 4.79359  Sterimol/L: 16.655 
 
 Surface and Volume Properties
  Accessible surface: 485.802  Positive charged surface: 311.691  Negative charged surface: 174.111  Volume: 233.75
  Hydrophobic surface: 197.841  Hydrophilic surface: 287.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01990227
IFLAB-ZINC02457097