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ASINEX-ZINC00038957

 MMsINC code: MMs00062322
Type: Neutral
Formula: C12H18N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1ccc(OC)cc1
InChI:   InChI=1/C12H18N2O3S/c1-13-7-9-14(10-8-13)18(15,16)12-5-3-11(17-2)4-6-12/h3-6H,7-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=59.0948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -1.39555  SlogP: 0.6313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736306  Sterimol/B1: 2.17842  Sterimol/B2: 3.3183  Sterimol/B3: 4.53046
  Sterimol/B4: 5.2647  Sterimol/L: 15.4701 
 
 Surface and Volume Properties
  Accessible surface: 478.261  Positive charged surface: 358.749  Negative charged surface: 119.512  Volume: 250.125
  Hydrophobic surface: 410.264  Hydrophilic surface: 67.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00062323
ASINEX-ZINC00038957