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KEYORGANICS-ZINC04052804

 MMsINC code: MMs02119769
Type: Neutral
Formula: C20H17ClN4OS
SMILES:   Clc1ccc(NC(=O)Nc2sc3nc(cc(c3c2-n2cccc2)C)C)cc1
InChI:   InChI=1/C20H17ClN4OS/c1-12-11-13(2)22-18-16(12)17(25-9-3-4-10-25)19(27-18)24-20(26)23-15-7-5-14(21)6-8-15/h3-11H,1-2H3,(H2,23,24,26)

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Potential Energy
Epot(MMFF94)=109.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.902 g/mol  logS: -6.25279  SlogP: 6.00124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031602  Sterimol/B1: 3.45647  Sterimol/B2: 3.46868  Sterimol/B3: 5.12572
  Sterimol/B4: 7.23853  Sterimol/L: 18.1159 
 
 Surface and Volume Properties
  Accessible surface: 638.815  Positive charged surface: 325.649  Negative charged surface: 308.163  Volume: 355.5
  Hydrophobic surface: 553.112  Hydrophilic surface: 85.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.