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PUBCHEM-ZINC05282410

 MMsINC code: MMs03231253
Type: Neutral
Formula: C8H10N2O2S
SMILES:   S(=O)(=O)(\N=C(\N)/C)c1ccccc1
InChI:   InChI=1/C8H10N2O2S/c1-7(9)10-13(11,12)8-5-3-2-4-6-8/h2-6H,1H3,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.246 g/mol  logS: -2.01818  SlogP: 0.7524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127017  Sterimol/B1: 2.38733  Sterimol/B2: 3.60804  Sterimol/B3: 3.6347
  Sterimol/B4: 4.86698  Sterimol/L: 12.0571 
 
 Surface and Volume Properties
  Accessible surface: 385.916  Positive charged surface: 200.438  Negative charged surface: 185.477  Volume: 177
  Hydrophobic surface: 272.681  Hydrophilic surface: 113.235
 
 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.