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PUBCHEM-ZINC06030910

 MMsINC code: MMs03503423
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-29.2096 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: 0.202921  Sterimol/B1: 2.56494  Sterimol/B2: 3.38456  Sterimol/B3: 3.40204
  Sterimol/B4: 5.597  Sterimol/L: 10.555 
 
 Surface and Volume Properties
  Accessible surface: 365.576  Positive charged surface: 213.281  Negative charged surface: 152.295  Volume: 168.125
  Hydrophobic surface: 219.676  Hydrophilic surface: 145.9
 
 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:


MMs03503422
PUBCHEM-ZINC06030910