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PUBCHEM-ZINC06037570

 MMsINC code: MMs03507626
Type: Ionized
Formula: C7H14NO3S-
SMILES:   S(=O)(=O)([O-])NC1CC(CCC1)C
InChI:   InChI=1/C7H15NO3S/c1-6-3-2-4-7(5-6)8-12(9,10)11/h6-8H,2-5H2,1H3,(H,9,10,11)/p-1/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=-28.7702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.259 g/mol  logS: -1.36626  SlogP: 0.6149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139637  Sterimol/B1: 2.51098  Sterimol/B2: 2.88927  Sterimol/B3: 3.28007
  Sterimol/B4: 5.7183  Sterimol/L: 11.4865 
 
 Surface and Volume Properties
  Accessible surface: 370.944  Positive charged surface: 219.766  Negative charged surface: 151.177  Volume: 169
  Hydrophobic surface: 217.796  Hydrophilic surface: 153.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs03507625
PUBCHEM-ZINC06037570