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PUBCHEM-ZINC01013312

 MMsINC code: MMs02756854
Type: Neutral
Formula: C14H13N5O2S
SMILES:   S(=O)(=O)(Nc1ccccc1C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C14H13N5O2S/c1-11-4-2-3-5-14(11)16-22(20,21)13-8-6-12(7-9-13)19-10-15-17-18-19/h2-10,16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.357 g/mol  logS: -2.87564  SlogP: 1.77152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220749  Sterimol/B1: 2.43976  Sterimol/B2: 4.34843  Sterimol/B3: 5.80243
  Sterimol/B4: 6.71974  Sterimol/L: 13.2129 
 
 Surface and Volume Properties
  Accessible surface: 507.148  Positive charged surface: 227.914  Negative charged surface: 245.287  Volume: 274.375
  Hydrophobic surface: 383.816  Hydrophilic surface: 123.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.