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PUBCHEM-ZINC06706859

 MMsINC code: MMs03843720
Type: Neutral
Formula: C10H9NO4S3
SMILES:   s1ccc(NS(=O)(=O)c2sccc2)c1C(OC)=O
InChI:   InChI=1/C10H9NO4S3/c1-15-10(12)9-7(4-6-17-9)11-18(13,14)8-3-2-5-16-8/h2-6,11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.383 g/mol  logS: -3.20013  SlogP: 2.397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240765  Sterimol/B1: 2.99476  Sterimol/B2: 3.86556  Sterimol/B3: 4.99848
  Sterimol/B4: 7.02988  Sterimol/L: 12.0006 
 
 Surface and Volume Properties
  Accessible surface: 464.174  Positive charged surface: 219.89  Negative charged surface: 244.283  Volume: 236.5
  Hydrophobic surface: 355.08  Hydrophilic surface: 109.094
 
 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.