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ENAMINE-ZINC05019557

 MMsINC code: MMs01575963
Type: Neutral
Formula: C17H21N3O3S
SMILES:   S(CC(=O)C=1C(=O)NC(=O)N(CCC)C=1N)c1cc(ccc1C)C
InChI:   InChI=1/C17H21N3O3S/c1-4-7-20-15(18)14(16(22)19-17(20)23)12(21)9-24-13-8-10(2)5-6-11(13)3/h5-6,8H,4,7,9,18H2,1-3H3,(H,19,22,23)

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Potential Energy
Epot(MMFF94)=33.7104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -4.67323  SlogP: 2.09674  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0214019  Sterimol/B1: 2.50456  Sterimol/B2: 3.42446  Sterimol/B3: 4.30899
  Sterimol/B4: 5.39785  Sterimol/L: 17.8953 
 
 Surface and Volume Properties
  Accessible surface: 587.438  Positive charged surface: 373.152  Negative charged surface: 214.286  Volume: 322.5
  Hydrophobic surface: 376.623  Hydrophilic surface: 210.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.