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PUBCHEM-ZINC02157821

 MMsINC code: MMs02877616
Type: Neutral
Formula: C12H10N2O4S3
SMILES:   s1ccc(\C=C(/S(=O)(=O)C)\C#N)c1\C=C(/S(=O)(=O)C)\C#N
InChI:   InChI=1/C12H10N2O4S3/c1-20(15,16)10(7-13)5-9-3-4-19-12(9)6-11(8-14)21(2,17)18/h3-6H,1-2H3/b10-5+,11-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.42 g/mol  logS: -3.25849  SlogP: 1.56627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600781  Sterimol/B1: 2.31989  Sterimol/B2: 4.23851  Sterimol/B3: 4.63647
  Sterimol/B4: 6.5013  Sterimol/L: 14.113 
 
 Surface and Volume Properties
  Accessible surface: 512.157  Positive charged surface: 193.171  Negative charged surface: 318.986  Volume: 270.125
  Hydrophobic surface: 270.251  Hydrophilic surface: 241.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.