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ENAMINE-ZINC05020876

 MMsINC code: MMs01576597
Type: Neutral
Formula: C15H18N2O3S2
SMILES:   s1cc(cc1)\C=N\c1cc(S(=O)(=O)N(CC)CC)ccc1O
InChI:   InChI=1/C15H18N2O3S2/c1-3-17(4-2)22(19,20)13-5-6-15(18)14(9-13)16-10-12-7-8-21-11-12/h5-11,18H,3-4H2,1-2H3/b16-10+

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Potential Energy
Epot(MMFF94)=41.6409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.452 g/mol  logS: -3.1694  SlogP: 3.2348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589044  Sterimol/B1: 2.42635  Sterimol/B2: 2.61572  Sterimol/B3: 5.20724
  Sterimol/B4: 7.63907  Sterimol/L: 16.5705 
 
 Surface and Volume Properties
  Accessible surface: 556.703  Positive charged surface: 294.085  Negative charged surface: 262.618  Volume: 303.625
  Hydrophobic surface: 404.903  Hydrophilic surface: 151.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.