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IFLAB-ZINC05181968

 MMsINC code: MMs02077869
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1c2nc(sc2ccc1)N1CCN(CC1)C(=O)c1cccc(OC)c1OC
InChI:   InChI=1/C20H20ClN3O3S/c1-26-15-7-3-5-13(18(15)27-2)19(25)23-9-11-24(12-10-23)20-22-17-14(21)6-4-8-16(17)28-20/h3-8H,9-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=170.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -5.41751  SlogP: 3.9293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121605  Sterimol/B1: 2.28124  Sterimol/B2: 4.28826  Sterimol/B3: 5.42821
  Sterimol/B4: 7.33792  Sterimol/L: 18.1974 
 
 Surface and Volume Properties
  Accessible surface: 652.231  Positive charged surface: 416.049  Negative charged surface: 236.181  Volume: 369.375
  Hydrophobic surface: 577.08  Hydrophilic surface: 75.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.