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ENAMINE-ZINC06634684

 MMsINC code: MMs01688102
Type: Neutral
Formula: C20H17ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)c2c3c([nH]c2)cccc3)n1CC
InChI:   InChI=1/C20H17ClN4OS/c1-2-25-19(13-7-9-14(21)10-8-13)23-24-20(25)27-12-18(26)16-11-22-17-6-4-3-5-15(16)17/h3-11,22H,2,12H2,1H3

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Potential Energy
Epot(MMFF94)=80.8274 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: 0.00928038  Sterimol/B1: 2.14579  Sterimol/B2: 2.49752  Sterimol/B3: 3.46115
  Sterimol/B4: 7.02857  Sterimol/L: 22.057 
 
 Surface and Volume Properties
  Accessible surface: 654.327  Positive charged surface: 318.558  Negative charged surface: 330.36  Volume: 356.75
  Hydrophobic surface: 492.314  Hydrophilic surface: 162.013
 
 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.