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PUBCHEM-ZINC05161638

 MMsINC code: MMs03217083
Type: Neutral
Formula: C7H7N3OS
SMILES:   s1cc(nc1N)C(=O)CCC#N
InChI:   InChI=1/C7H7N3OS/c8-3-1-2-6(11)5-4-12-7(9)10-5/h4H,1-2H2,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.73348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.219 g/mol  logS: -1.17617  SlogP: 1.21178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226288  Sterimol/B1: 2.37477  Sterimol/B2: 2.37687  Sterimol/B3: 2.51983
  Sterimol/B4: 5.83708  Sterimol/L: 12.2599 
 
 Surface and Volume Properties
  Accessible surface: 370.101  Positive charged surface: 208.171  Negative charged surface: 161.93  Volume: 160.375
  Hydrophobic surface: 166.433  Hydrophilic surface: 203.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.