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PUBCHEM-ZINC02045027

 MMsINC code: MMs02864529
Type: Ionized
Formula: C7H16NO3S-
SMILES:   S(=O)(=O)([O-])C(N)CCCCCC
InChI:   InChI=1/C7H17NO3S/c1-2-3-4-5-6-7(8)12(9,10)11/h7H,2-6,8H2,1H3,(H,9,10,11)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=39.8758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.275 g/mol  logS: -1.84456  SlogP: 0.7868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600935  Sterimol/B1: 2.97825  Sterimol/B2: 3.57644  Sterimol/B3: 3.77512
  Sterimol/B4: 3.87452  Sterimol/L: 13.6121 
 
 Surface and Volume Properties
  Accessible surface: 405.192  Positive charged surface: 253.813  Negative charged surface: 151.378  Volume: 180.875
  Hydrophobic surface: 223.695  Hydrophilic surface: 181.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs02864528
PUBCHEM-ZINC02045027