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OAKWOOD-ZINC04290336

 MMsINC code: MMs02550975
Type: Neutral
Formula: C6H8N2OS
SMILES:   s1cc(cc1/C(=N\O)/N)C
InChI:   InChI=1/C6H8N2OS/c1-4-2-5(10-3-4)6(7)8-9/h2-3,9H,1H3,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.209 g/mol  logS: -1.41936  SlogP: 1.15102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127305  Sterimol/B1: 2.18352  Sterimol/B2: 2.51188  Sterimol/B3: 2.83576
  Sterimol/B4: 5.05488  Sterimol/L: 10.7997 
 
 Surface and Volume Properties
  Accessible surface: 338.577  Positive charged surface: 182.232  Negative charged surface: 156.345  Volume: 142.75
  Hydrophobic surface: 203.402  Hydrophilic surface: 135.175
 
 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.