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NCID-ZINC01658107

 MMsINC code: MMs02296107
Type: Neutral
Formula: C14H11N3OS2
SMILES:   s1c(C(=O)c2sccc2)c(nc1Nc1ccccc1)N
InChI:   InChI=1/C14H11N3OS2/c15-13-12(11(18)10-7-4-8-19-10)20-14(17-13)16-9-5-2-1-3-6-9/h1-8H,15H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.394 g/mol  logS: -4.54111  SlogP: 3.7614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125326  Sterimol/B1: 2.6276  Sterimol/B2: 2.68966  Sterimol/B3: 4.51473
  Sterimol/B4: 4.56133  Sterimol/L: 16.7315 
 
 Surface and Volume Properties
  Accessible surface: 500.267  Positive charged surface: 255.546  Negative charged surface: 244.721  Volume: 262
  Hydrophobic surface: 369.673  Hydrophilic surface: 130.594
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.