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ENAMINE-ZINC03523062

 MMsINC code: MMs01490074
Type: Neutral
Formula: C14H20N2O2S
SMILES:   S(C(C(=O)NC(=O)NCC)C)c1cc(ccc1C)C
InChI:   InChI=1/C14H20N2O2S/c1-5-15-14(18)16-13(17)11(4)19-12-8-9(2)6-7-10(12)3/h6-8,11H,5H2,1-4H3,(H2,15,16,17,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=39.9376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.392 g/mol  logS: -4.09619  SlogP: 2.62974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103929  Sterimol/B1: 3.50753  Sterimol/B2: 4.11972  Sterimol/B3: 4.38952
  Sterimol/B4: 6.56793  Sterimol/L: 15.2765 
 
 Surface and Volume Properties
  Accessible surface: 538.484  Positive charged surface: 341.303  Negative charged surface: 197.181  Volume: 276.375
  Hydrophobic surface: 398.226  Hydrophilic surface: 140.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.