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IFLAB-ZINC04200615

 MMsINC code: MMs02028156
Type: Neutral
Formula: C19H19ClN2O2S
SMILES:   Clc1cc2sc(nc2cc1)NC(=O)c1ccc(OCCCCC)cc1
InChI:   InChI=1/C19H19ClN2O2S/c1-2-3-4-11-24-15-8-5-13(6-9-15)18(23)22-19-21-16-10-7-14(20)12-17(16)25-19/h5-10,12H,2-4,11H2,1H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=63.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.892 g/mol  logS: -6.98581  SlogP: 5.771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00509457  Sterimol/B1: 2.37582  Sterimol/B2: 2.3761  Sterimol/B3: 2.85722
  Sterimol/B4: 6.84229  Sterimol/L: 23.9091 
 
 Surface and Volume Properties
  Accessible surface: 659.705  Positive charged surface: 367.466  Negative charged surface: 292.24  Volume: 347.75
  Hydrophobic surface: 554.267  Hydrophilic surface: 105.438
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.