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PUBCHEM-ZINC02010455

 MMsINC code: MMs02848726
Type: Neutral
Formula: C5H7N3OS
SMILES:   s1cc(nc1NNC=O)C
InChI:   InChI=1/C5H7N3OS/c1-4-2-10-5(7-4)8-6-3-9/h2-3H,1H3,(H,6,9)(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.197 g/mol  logS: -0.9653  SlogP: 0.52442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113402  Sterimol/B1: 2.18694  Sterimol/B2: 2.44416  Sterimol/B3: 2.51216
  Sterimol/B4: 4.5183  Sterimol/L: 12.1383 
 
 Surface and Volume Properties
  Accessible surface: 337.963  Positive charged surface: 190.601  Negative charged surface: 147.363  Volume: 136.5
  Hydrophobic surface: 193.879  Hydrophilic surface: 144.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.