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PUBCHEM-ZINC05490219

 MMsINC code: MMs03284998
Type: Neutral
Formula: C12H17NOS
SMILES:   S(=O)(NC1CCCCC1)c1ccccc1
InChI:   InChI=1/C12H17NOS/c14-15(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h2,5-6,9-11,13H,1,3-4,7-8H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=39.5879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.34 g/mol  logS: -2.84348  SlogP: 2.6315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642411  Sterimol/B1: 2.63792  Sterimol/B2: 3.3909  Sterimol/B3: 4.27794
  Sterimol/B4: 4.57282  Sterimol/L: 14.2939 
 
 Surface and Volume Properties
  Accessible surface: 448.909  Positive charged surface: 293.503  Negative charged surface: 155.406  Volume: 222.75
  Hydrophobic surface: 398.29  Hydrophilic surface: 50.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.