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CHEMDIV-ZINC06913939

 MMsINC code: MMs01060287
Type: Neutral
Formula: C14H15NO5S2
SMILES:   s1ccc(S(=O)(=O)Nc2ccccc2OCC)c1C(OC)=O
InChI:   InChI=1/C14H15NO5S2/c1-3-20-11-7-5-4-6-10(11)15-22(17,18)12-8-9-21-13(12)14(16)19-2/h4-9,15H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.408 g/mol  logS: -3.61271  SlogP: 2.7342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136834  Sterimol/B1: 3.53191  Sterimol/B2: 3.83557  Sterimol/B3: 4.12258
  Sterimol/B4: 7.0337  Sterimol/L: 13.8674 
 
 Surface and Volume Properties
  Accessible surface: 549.961  Positive charged surface: 319.627  Negative charged surface: 230.333  Volume: 288
  Hydrophobic surface: 430.061  Hydrophilic surface: 119.9
 
 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.