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NCID-ZINC01736924

 MMsINC code: MMs02358140
Type: Neutral
Formula: C10H9N7O3S
SMILES:   S(=O)(=O)(N)c1ccc(N2NC3=NC(=NC(=O)C3=N2)N)cc1
InChI:   InChI=1/C10H9N7O3S/c11-10-13-8-7(9(18)14-10)15-17(16-8)5-1-3-6(4-2-5)21(12,19)20/h1-4H,(H2,12,19,20)(H3,11,13,14,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.294 g/mol  logS: -3.15197  SlogP: -1.732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188968  Sterimol/B1: 2.59946  Sterimol/B2: 3.39215  Sterimol/B3: 3.44878
  Sterimol/B4: 4.88647  Sterimol/L: 16.502 
 
 Surface and Volume Properties
  Accessible surface: 485.838  Positive charged surface: 256.646  Negative charged surface: 229.192  Volume: 235.5
  Hydrophobic surface: 128.526  Hydrophilic surface: 357.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02358141
NCID-ZINC01736924