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CHEMSTAR-ZINC03163113

 MMsINC code: MMs01085125
Type: Neutral
Formula: C8H17NO2S
SMILES:   S1(=O)(=O)CC(NCCCC)CC1
InChI:   InChI=1/C8H17NO2S/c1-2-3-5-9-8-4-6-12(10,11)7-8/h8-9H,2-7H2,1H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=4.39969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.295 g/mol  logS: -0.86346  SlogP: 0.5632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660519  Sterimol/B1: 2.82982  Sterimol/B2: 3.19486  Sterimol/B3: 3.56863
  Sterimol/B4: 3.64295  Sterimol/L: 13.3886 
 
 Surface and Volume Properties
  Accessible surface: 406.711  Positive charged surface: 275.039  Negative charged surface: 131.672  Volume: 186.75
  Hydrophobic surface: 291.605  Hydrophilic surface: 115.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01085126
CHEMSTAR-ZINC03163113