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PUBCHEM-ZINC04707366

 MMsINC code: MMs03161588
Type: Neutral
Formula: C10H11N7O3S
SMILES:   S(=O)(=O)(N)c1ccc(Nc2nc(nc(N)c2N=O)N)cc1
InChI:   InChI=1/C10H11N7O3S/c11-8-7(17-18)9(16-10(12)15-8)14-5-1-3-6(4-2-5)21(13,19)20/h1-4H,(H2,13,19,20)(H5,11,12,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.31 g/mol  logS: -3.25763  SlogP: 0.4299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364467  Sterimol/B1: 2.5337  Sterimol/B2: 3.69199  Sterimol/B3: 4.61464
  Sterimol/B4: 4.64969  Sterimol/L: 15.3825 
 
 Surface and Volume Properties
  Accessible surface: 495.095  Positive charged surface: 276.679  Negative charged surface: 218.416  Volume: 243.875
  Hydrophobic surface: 172.085  Hydrophilic surface: 323.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03161589
PUBCHEM-ZINC04707366