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ASINEX-ZINC04136195

 MMsINC code: MMs00309793
Type: Ionized
Formula: C7H15NO4S
SMILES:   S1(=O)(=O)CC([NH2+]CCCO)C([O-])C1
InChI:   InChI=1/C7H14NO4S/c9-3-1-2-8-6-4-13(11,12)5-7(6)10/h6-9H,1-5H2/q-1/p+1/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=-3.02578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.266 g/mol  logS: 0.53869  SlogP: -2.4717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810182  Sterimol/B1: 2.41161  Sterimol/B2: 2.67716  Sterimol/B3: 3.38232
  Sterimol/B4: 5.64615  Sterimol/L: 12.8893 
 
 Surface and Volume Properties
  Accessible surface: 397.34  Positive charged surface: 248.714  Negative charged surface: 148.626  Volume: 179.625
  Hydrophobic surface: 218.171  Hydrophilic surface: 179.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs00309792
ASINEX-ZINC04136195