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ASINEX-ZINC01232742

 MMsINC code: MMs00233488
Type: Neutral
Formula: C8H15NO4S
SMILES:   S1(=O)(=O)CC(N2CCOCC2)C(O)C1
InChI:   InChI=1/C8H15NO4S/c10-8-6-14(11,12)5-7(8)9-1-3-13-4-2-9/h7-8,10H,1-6H2/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=59.5514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.277 g/mol  logS: 0.16262  SlogP: -1.5235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140997  Sterimol/B1: 2.54907  Sterimol/B2: 2.60404  Sterimol/B3: 4.38535
  Sterimol/B4: 5.41539  Sterimol/L: 10.9786 
 
 Surface and Volume Properties
  Accessible surface: 385.914  Positive charged surface: 275.69  Negative charged surface: 110.224  Volume: 188.25
  Hydrophobic surface: 255.984  Hydrophilic surface: 129.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00233489
ASINEX-ZINC01232742