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PUBCHEM-ZINC06088297

 MMsINC code: MMs03534253
Type: Tautomer
Formula: C9H8N2O2S
SMILES:   S(=O)(=O)(C(C=N)C#N)c1ccccc1
InChI:   InChI=1/C9H8N2O2S/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8/h1-6,9-10H/b10-6-/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.241 g/mol  logS: -2.13625  SlogP: 1.00205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116092  Sterimol/B1: 3.24792  Sterimol/B2: 3.63188  Sterimol/B3: 4.1039
  Sterimol/B4: 4.23144  Sterimol/L: 11.9781 
 
 Surface and Volume Properties
  Accessible surface: 380.293  Positive charged surface: 173.488  Negative charged surface: 206.806  Volume: 182.5
  Hydrophobic surface: 198.004  Hydrophilic surface: 182.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03534252
PUBCHEM-ZINC06088297