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ENAMINE-ZINC03243759

 MMsINC code: MMs01326382
Type: Neutral
Formula: C16H11N5S3
SMILES:   s1c2ncnc(Sc3n4-c5c(Sc4nn3)cccc5)c2c(C)c1C
InChI:   InChI=1/C16H11N5S3/c1-8-9(2)22-13-12(8)14(18-7-17-13)24-16-20-19-15-21(16)10-5-3-4-6-11(10)23-15/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.497 g/mol  logS: -8.30695  SlogP: 4.50464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00611335  Sterimol/B1: 2.51329  Sterimol/B2: 2.52883  Sterimol/B3: 3.00051
  Sterimol/B4: 7.76152  Sterimol/L: 15.9846 
 
 Surface and Volume Properties
  Accessible surface: 550.276  Positive charged surface: 260.999  Negative charged surface: 284.538  Volume: 311.875
  Hydrophobic surface: 420.969  Hydrophilic surface: 129.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.