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PUBCHEM-ZINC00180219

 MMsINC code: MMs02636905
Type: Neutral
Formula: C14H15NO4S2
SMILES:   s1ccc(S(=O)(=O)Nc2cc(C)c(cc2)C)c1C(OC)=O
InChI:   InChI=1/C14H15NO4S2/c1-9-4-5-11(8-10(9)2)15-21(17,18)12-6-7-20-13(12)14(16)19-3/h4-8,15H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.409 g/mol  logS: -4.18296  SlogP: 2.95234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181481  Sterimol/B1: 4.17305  Sterimol/B2: 4.35147  Sterimol/B3: 4.54767
  Sterimol/B4: 5.20494  Sterimol/L: 13.6082 
 
 Surface and Volume Properties
  Accessible surface: 519.625  Positive charged surface: 290.284  Negative charged surface: 229.341  Volume: 279.25
  Hydrophobic surface: 428.304  Hydrophilic surface: 91.321
 
 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.