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PUBCHEM-ZINC01665499

 MMsINC code: MMs02818437
Type: Neutral
Formula: C5H4N4O3S
SMILES:   S(O)(=O)(=O)c1[nH]c2ncncc2n1
InChI:   InChI=1/C5H4N4O3S/c10-13(11,12)5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H,10,11,12)(H,6,7,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.178 g/mol  logS: -2.12375  SlogP: -0.9661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293767  Sterimol/B1: 2.51445  Sterimol/B2: 2.56373  Sterimol/B3: 3.30762
  Sterimol/B4: 4.87709  Sterimol/L: 11.4272 
 
 Surface and Volume Properties
  Accessible surface: 335.339  Positive charged surface: 197.229  Negative charged surface: 138.11  Volume: 140
  Hydrophobic surface: 96.9995  Hydrophilic surface: 238.3395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs02818438
PUBCHEM-ZINC01665499