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PUBCHEM-ZINC06581598

 MMsINC code: MMs03807708
Type: Tautomer
Formula: C10H9NO2S2
SMILES:   S1CC=C(S(=O)(=O)c2ccccc2)C1=N
InChI:   InChI=1/C10H9NO2S2/c11-10-9(6-7-14-10)15(12,13)8-4-2-1-3-5-8/h1-6,11H,7H2/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.319 g/mol  logS: -3.82573  SlogP: 2.06827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149288  Sterimol/B1: 3.00607  Sterimol/B2: 3.59226  Sterimol/B3: 4.60622
  Sterimol/B4: 4.81089  Sterimol/L: 12.0354 
 
 Surface and Volume Properties
  Accessible surface: 401.213  Positive charged surface: 172.553  Negative charged surface: 228.66  Volume: 202.125
  Hydrophobic surface: 231.237  Hydrophilic surface: 169.976
 
 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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Parent related molecule:


MMs03807707
PUBCHEM-ZINC06581598