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PUBCHEM-ZINC06624740

 MMsINC code: MMs03827046
Type: Neutral
Formula: C16H18N2O5S2
SMILES:   s1ccc(S(=O)(=O)N2CCN(CC2)c2ccccc2O)c1C(OC)=O
InChI:   InChI=1/C16H18N2O5S2/c1-23-16(20)15-14(6-11-24-15)25(21,22)18-9-7-17(8-10-18)12-4-2-3-5-13(12)19/h2-6,11,19H,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.461 g/mol  logS: -2.99548  SlogP: 1.7512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564673  Sterimol/B1: 3.20975  Sterimol/B2: 4.09971  Sterimol/B3: 4.34928
  Sterimol/B4: 4.87926  Sterimol/L: 17.8119 
 
 Surface and Volume Properties
  Accessible surface: 580.429  Positive charged surface: 351.389  Negative charged surface: 229.04  Volume: 325.375
  Hydrophobic surface: 446.408  Hydrophilic surface: 134.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.