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PUBCHEM-ZINC03003661

 MMsINC code: MMs02978289
Type: Neutral
Formula: C11H9NO4S3
SMILES:   S1\C(=C\c2ccc(OS(=O)(=O)C)cc2)\C(=O)NC1=S
InChI:   InChI=1/C11H9NO4S3/c1-19(14,15)16-8-4-2-7(3-5-8)6-9-10(13)12-11(17)18-9/h2-6H,1H3,(H,12,13,17)/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.394 g/mol  logS: -4.61741  SlogP: 1.5138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372449  Sterimol/B1: 3.06159  Sterimol/B2: 3.12663  Sterimol/B3: 3.40873
  Sterimol/B4: 4.42651  Sterimol/L: 16.3758 
 
 Surface and Volume Properties
  Accessible surface: 482.504  Positive charged surface: 190.305  Negative charged surface: 292.199  Volume: 244.625
  Hydrophobic surface: 216.077  Hydrophilic surface: 266.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.