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ASINEX-ZINC04967922

 MMsINC code: MMs00416795
Type: Neutral
Formula: C15H11FN4OS2
SMILES:   s1ccnc1NC(=O)CSc1nc(ccn1)-c1ccc(F)cc1
InChI:   InChI=1/C15H11FN4OS2/c16-11-3-1-10(2-4-11)12-5-6-17-14(19-12)23-9-13(21)20-15-18-7-8-22-15/h1-8H,9H2,(H,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.41 g/mol  logS: -6.06884  SlogP: 3.47  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00176102  Sterimol/B1: 2.37337  Sterimol/B2: 2.37673  Sterimol/B3: 3.14017
  Sterimol/B4: 6.50563  Sterimol/L: 20.0211 
 
 Surface and Volume Properties
  Accessible surface: 569.56  Positive charged surface: 309.474  Negative charged surface: 254.551  Volume: 293.75
  Hydrophobic surface: 432.953  Hydrophilic surface: 136.607
 
 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.