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IFLAB-ZINC04138623

 MMsINC code: MMs02021087
Type: Neutral
Formula: C20H17ClN4OS
SMILES:   Clc1ccc(cc1)C(=O)CSc1nnc(n1CC)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H17ClN4OS/c1-2-25-19(16-11-22-17-6-4-3-5-15(16)17)23-24-20(25)27-12-18(26)13-7-9-14(21)10-8-13/h3-11,22H,2,12H2,1H3

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Potential Energy
Epot(MMFF94)=69.5918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.902 g/mol  logS: -7.63684  SlogP: 5.3411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325881  Sterimol/B1: 2.10712  Sterimol/B2: 2.50355  Sterimol/B3: 4.97952
  Sterimol/B4: 7.80817  Sterimol/L: 20.3168 
 
 Surface and Volume Properties
  Accessible surface: 651.9  Positive charged surface: 316.898  Negative charged surface: 331.922  Volume: 360.25
  Hydrophobic surface: 488.075  Hydrophilic surface: 163.825
 
 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.