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PUBCHEM-ZINC04821684

 MMsINC code: MMs03175052
Type: Neutral
Formula: C5H7N5OS
SMILES:   S(=O)=Nc1c(nc(nc1N)C)N
InChI:   InChI=1/C5H7N5OS/c1-2-8-4(6)3(10-12-11)5(7)9-2/h1H3,(H4,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.211 g/mol  logS: -1.06829  SlogP: 0.29772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230513  Sterimol/B1: 2.48975  Sterimol/B2: 2.91345  Sterimol/B3: 4.12054
  Sterimol/B4: 4.95105  Sterimol/L: 11.6317 
 
 Surface and Volume Properties
  Accessible surface: 349.839  Positive charged surface: 230.6  Negative charged surface: 119.239  Volume: 148.875
  Hydrophobic surface: 86.8016  Hydrophilic surface: 263.0374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.