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PUBCHEM-ZINC05778935

 MMsINC code: MMs03383213
Type: Neutral
Formula: C16H21N3O2S
SMILES:   S(CC(=O)NC(CC)C)c1oc(nn1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C16H21N3O2S/c1-5-12(4)17-14(20)9-22-16-19-18-15(21-16)13-7-6-10(2)11(3)8-13/h6-8,12H,5,9H2,1-4H3,(H,17,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=54.0724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -6.95165  SlogP: 3.36024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236073  Sterimol/B1: 2.29728  Sterimol/B2: 2.87547  Sterimol/B3: 5.15456
  Sterimol/B4: 5.37299  Sterimol/L: 19.7837 
 
 Surface and Volume Properties
  Accessible surface: 613.634  Positive charged surface: 364.503  Negative charged surface: 249.131  Volume: 310.125
  Hydrophobic surface: 425.122  Hydrophilic surface: 188.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.