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ENAMINE-ZINC03568182

 MMsINC code: MMs01512723
Type: Neutral
Formula: C16H14N4OS2
SMILES:   s1c2ncnc(SCCCN3c4c(NC3=O)cccc4)c2cc1
InChI:   InChI=1/C16H14N4OS2/c21-16-19-12-4-1-2-5-13(12)20(16)7-3-8-22-14-11-6-9-23-15(11)18-10-17-14/h1-2,4-6,9-10H,3,7-8H2,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.447 g/mol  logS: -5.99712  SlogP: 4.2256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800716  Sterimol/B1: 2.34544  Sterimol/B2: 3.44069  Sterimol/B3: 4.21147
  Sterimol/B4: 5.99604  Sterimol/L: 17.9125 
 
 Surface and Volume Properties
  Accessible surface: 577.206  Positive charged surface: 322.407  Negative charged surface: 249.401  Volume: 305.5
  Hydrophobic surface: 401.403  Hydrophilic surface: 175.803
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.