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NCID-ZINC04877338

 MMsINC code: MMs02411368
Type: Ionized
Formula: C10H11N8O2S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(N=Nc2c(nc(nc2N)N)N)cc1
InChI:   InChI=1/C10H11N8O2S/c11-8-7(9(12)16-10(13)15-8)18-17-5-1-3-6(4-2-5)21(14,19)20/h1-4H,(H7-,11,12,13,14,15,16,19,20)/q-1/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.59494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.318 g/mol  logS: -2.81844  SlogP: 0.6102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449783  Sterimol/B1: 2.15869  Sterimol/B2: 3.53533  Sterimol/B3: 4.38082
  Sterimol/B4: 5.38036  Sterimol/L: 16.4926 
 
 Surface and Volume Properties
  Accessible surface: 515.15  Positive charged surface: 286.944  Negative charged surface: 228.206  Volume: 251
  Hydrophobic surface: 169.778  Hydrophilic surface: 345.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs02411367
NCID-ZINC04877338