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IFLAB-ZINC01803023

 MMsINC code: MMs01986950
Type: Neutral
Formula: C10H15NO2S
SMILES:   S(=O)(=O)(N)c1cc(ccc1CC)CC
InChI:   InChI=1/C10H15NO2S/c1-3-8-5-6-9(4-2)10(7-8)14(11,12)13/h5-7H,3-4H2,1-2H3,(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=14.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.301 g/mol  logS: -3.27632  SlogP: 1.45874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134129  Sterimol/B1: 2.42451  Sterimol/B2: 3.83265  Sterimol/B3: 4.06026
  Sterimol/B4: 4.83021  Sterimol/L: 11.7182 
 
 Surface and Volume Properties
  Accessible surface: 412.532  Positive charged surface: 249.125  Negative charged surface: 163.406  Volume: 201.75
  Hydrophobic surface: 255.096  Hydrophilic surface: 157.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.