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ASINEX-ZINC02168311

 MMsINC code: MMs00264403
Type: Neutral
Formula: C9H20N2O5S
SMILES:   S(O)(=O)(=O)CC(O)CN1CCN(CC1)CCO
InChI:   InChI=1/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=57.8076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.334 g/mol  logS: 0.84937  SlogP: -2.7207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639103  Sterimol/B1: 2.40051  Sterimol/B2: 3.22209  Sterimol/B3: 3.30264
  Sterimol/B4: 5.19145  Sterimol/L: 16.0164 
 
 Surface and Volume Properties
  Accessible surface: 482.112  Positive charged surface: 355.533  Negative charged surface: 126.578  Volume: 233.5
  Hydrophobic surface: 272.582  Hydrophilic surface: 209.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.