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PUBCHEM-ZINC06857130

 MMsINC code: MMs03877434
Type: Ionized
Formula: C6H14NO3S+
SMILES:   S(=O)(=O)(CCC([NH3+])C(=O)C)C
InChI:   InChI=1/C6H13NO3S/c1-5(8)6(7)3-4-11(2,9)10/h6H,3-4,7H2,1-2H3/p+1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=15.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.248 g/mol  logS: 0.09084  SlogP: -1.3794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927778  Sterimol/B1: 2.4419  Sterimol/B2: 2.79612  Sterimol/B3: 3.86834
  Sterimol/B4: 5.37734  Sterimol/L: 11.8991 
 
 Surface and Volume Properties
  Accessible surface: 370.192  Positive charged surface: 229.895  Negative charged surface: 140.296  Volume: 164.5
  Hydrophobic surface: 207.468  Hydrophilic surface: 162.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03877433
PUBCHEM-ZINC06857130