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ASINEX-ZINC03123997

 MMsINC code: MMs00286410
Type: Neutral
Formula: C7H13NO5S
SMILES:   S1(=O)(=O)CC(NCC(O)=O)C(OC)C1
InChI:   InChI=1/C7H13NO5S/c1-13-6-4-14(11,12)3-5(6)8-2-7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=45.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.249 g/mol  logS: 0.24403  SlogP: -1.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105161  Sterimol/B1: 2.20195  Sterimol/B2: 2.93723  Sterimol/B3: 3.11253
  Sterimol/B4: 7.30893  Sterimol/L: 11.5246 
 
 Surface and Volume Properties
  Accessible surface: 404.412  Positive charged surface: 261.452  Negative charged surface: 142.96  Volume: 184.75
  Hydrophobic surface: 212.857  Hydrophilic surface: 191.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00286411
ASINEX-ZINC03123997