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ENAMINE-ZINC03314126

 MMsINC code: MMs01365834
Type: Neutral
Formula: C18H22N2O3S
SMILES:   s1ccc(C)c1C(OCC(=O)Nc1ccc(N(CC)CC)cc1)=O
InChI:   InChI=1/C18H22N2O3S/c1-4-20(5-2)15-8-6-14(7-9-15)19-16(21)12-23-18(22)17-13(3)10-11-24-17/h6-11H,4-5,12H2,1-3H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=91.1876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -4.31201  SlogP: 3.69822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162348  Sterimol/B1: 2.47162  Sterimol/B2: 2.97409  Sterimol/B3: 3.34888
  Sterimol/B4: 6.5498  Sterimol/L: 19.5345 
 
 Surface and Volume Properties
  Accessible surface: 632.124  Positive charged surface: 386.041  Negative charged surface: 246.084  Volume: 335.625
  Hydrophobic surface: 496.846  Hydrophilic surface: 135.278
 
 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.