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IFLAB-ZINC05146613

 MMsINC code: MMs02072546
Type: Neutral
Formula: C17H17N3O2S
SMILES:   S1C=C(n2cc(nc12)-c1ccccc1)CC(=O)N1CCOCC1
InChI:   InChI=1/C17H17N3O2S/c21-16(19-6-8-22-9-7-19)10-14-12-23-17-18-15(11-20(14)17)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2

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Potential Energy
Epot(MMFF94)=88.4899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -4.03266  SlogP: 2.7031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717826  Sterimol/B1: 2.85702  Sterimol/B2: 3.55508  Sterimol/B3: 3.89379
  Sterimol/B4: 8.55372  Sterimol/L: 14.9666 
 
 Surface and Volume Properties
  Accessible surface: 565.034  Positive charged surface: 346.637  Negative charged surface: 218.397  Volume: 304.875
  Hydrophobic surface: 491.368  Hydrophilic surface: 73.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.