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PUBCHEM-ZINC05218140

 MMsINC code: MMs03224722
Type: Neutral
Formula: C7H7NO3S2
SMILES:   S(=O)(=O)(N=S=O)c1ccc(cc1)C
InChI:   InChI=1/C7H7NO3S2/c1-6-2-4-7(5-3-6)13(10,11)8-12-9/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.269 g/mol  logS: -3.08851  SlogP: 1.40052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893971  Sterimol/B1: 3.56979  Sterimol/B2: 3.59964  Sterimol/B3: 3.61679
  Sterimol/B4: 3.6186  Sterimol/L: 12.569 
 
 Surface and Volume Properties
  Accessible surface: 382.391  Positive charged surface: 174.395  Negative charged surface: 207.996  Volume: 168.25
  Hydrophobic surface: 217.98  Hydrophilic surface: 164.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 1
  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.