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PUBCHEM-ZINC06258050

 MMsINC code: MMs03643733
Type: Neutral
Formula: C19H14FN5OS2
SMILES:   s1cc(nc1NC(=O)CSc1nncn1-c1ccccc1)-c1ccc(F)cc1
InChI:   InChI=1/C19H14FN5OS2/c20-14-8-6-13(7-9-14)16-10-27-18(22-16)23-17(26)11-28-19-24-21-12-25(19)15-4-2-1-3-5-15/h1-10,12H,11H2,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=95.0659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.485 g/mol  logS: -7.48235  SlogP: 4.2607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107886  Sterimol/B1: 2.41727  Sterimol/B2: 3.07002  Sterimol/B3: 3.19518
  Sterimol/B4: 7.4958  Sterimol/L: 21.4741 
 
 Surface and Volume Properties
  Accessible surface: 658.866  Positive charged surface: 328.012  Negative charged surface: 330.854  Volume: 354.75
  Hydrophobic surface: 521.693  Hydrophilic surface: 137.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.