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ANALYTICONDISCOVERY-ZINC08297865

 MMsINC code: MMs00040012
Type: Neutral
Formula: C12H16N2O5S2
SMILES:   s1cccc1S(=O)(=O)NC1CCN(C(=O)C)C1C(OC)=O
InChI:   InChI=1/C12H16N2O5S2/c1-8(15)14-6-5-9(11(14)12(16)19-2)13-21(17,18)10-4-3-7-20-10/h3-4,7,9,11,13H,5-6H2,1-2H3/t9-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.401 g/mol  logS: -2.02059  SlogP: 0.1888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118287  Sterimol/B1: 3.72708  Sterimol/B2: 3.85971  Sterimol/B3: 4.62405
  Sterimol/B4: 5.86623  Sterimol/L: 13.7829 
 
 Surface and Volume Properties
  Accessible surface: 499.782  Positive charged surface: 291.307  Negative charged surface: 208.474  Volume: 279.125
  Hydrophobic surface: 364.352  Hydrophilic surface: 135.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.