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ENAMINE-ZINC04506085

 MMsINC code: MMs01544006
Type: Neutral
Formula: C17H20N2O3S
SMILES:   s1cccc1C(NC(=O)COC(=O)c1cc(N(C)C)ccc1)C
InChI:   InChI=1/C17H20N2O3S/c1-12(15-8-5-9-23-15)18-16(20)11-22-17(21)13-6-4-7-14(10-13)19(2)3/h4-10,12H,11H2,1-3H3,(H,18,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=73.8916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -3.76837  SlogP: 2.9438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259368  Sterimol/B1: 2.23391  Sterimol/B2: 3.42174  Sterimol/B3: 5.00959
  Sterimol/B4: 5.41028  Sterimol/L: 19.8742 
 
 Surface and Volume Properties
  Accessible surface: 620.461  Positive charged surface: 392.534  Negative charged surface: 227.927  Volume: 319.375
  Hydrophobic surface: 518.581  Hydrophilic surface: 101.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.