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SIAL-ZINC02168283

 MMsINC code: MMs03914061
Type: Neutral
Formula: C6H13NO4S
SMILES:   S(=O)(=O)(CCC(N)C(O)=O)CC
InChI:   InChI=1/C6H13NO4S/c1-2-12(10,11)4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=20.5016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.239 g/mol  logS: 0.08211  SlogP: -0.7769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741991  Sterimol/B1: 3.07937  Sterimol/B2: 3.46718  Sterimol/B3: 3.48279
  Sterimol/B4: 4.0131  Sterimol/L: 12.7272 
 
 Surface and Volume Properties
  Accessible surface: 386.895  Positive charged surface: 230.145  Negative charged surface: 156.75  Volume: 167.875
  Hydrophobic surface: 158.041  Hydrophilic surface: 228.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.