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CHEMDIV-ZINC06913890

 MMsINC code: MMs01060263
Type: Neutral
Formula: C14H15NO4S2
SMILES:   s1ccc(S(=O)(=O)Nc2cc(ccc2)CC)c1C(OC)=O
InChI:   InChI=1/C14H15NO4S2/c1-3-10-5-4-6-11(9-10)15-21(17,18)12-7-8-20-13(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)=43.8839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.409 g/mol  logS: -4.22426  SlogP: 2.89787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186549  Sterimol/B1: 3.23723  Sterimol/B2: 4.1963  Sterimol/B3: 4.51992
  Sterimol/B4: 7.07238  Sterimol/L: 12.5348 
 
 Surface and Volume Properties
  Accessible surface: 529.432  Positive charged surface: 303.609  Negative charged surface: 225.823  Volume: 282.375
  Hydrophobic surface: 418  Hydrophilic surface: 111.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.