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ENAMINE-ZINC05210431

 MMsINC code: MMs01597022
Type: Neutral
Formula: C16H21N3O2S
SMILES:   S(CC(=O)NC(CC)CC)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C16H21N3O2S/c1-4-13(5-2)17-14(20)10-22-16-19-18-15(21-16)12-8-6-11(3)7-9-12/h6-9,13H,4-5,10H2,1-3H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=51.4252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -6.6795  SlogP: 3.44192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237338  Sterimol/B1: 2.30738  Sterimol/B2: 2.80737  Sterimol/B3: 3.93519
  Sterimol/B4: 6.99169  Sterimol/L: 19.791 
 
 Surface and Volume Properties
  Accessible surface: 608.582  Positive charged surface: 371.199  Negative charged surface: 237.383  Volume: 310.25
  Hydrophobic surface: 433.339  Hydrophilic surface: 175.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.