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CHEMDIV-ZINC06913900

 MMsINC code: MMs01060268
Type: Neutral
Formula: C14H15NO4S2
SMILES:   s1ccc(S(=O)(=O)Nc2cc(cc(c2)C)C)c1C(OC)=O
InChI:   InChI=1/C14H15NO4S2/c1-9-6-10(2)8-11(7-9)15-21(17,18)12-4-5-20-13(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)=45.8213 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: 0.18996  Sterimol/B1: 3.77768  Sterimol/B2: 3.8916  Sterimol/B3: 4.81385
  Sterimol/B4: 6.49854  Sterimol/L: 13.6892 
 
 Surface and Volume Properties
  Accessible surface: 526.994  Positive charged surface: 297.858  Negative charged surface: 229.136  Volume: 279.125
  Hydrophobic surface: 433.93  Hydrophilic surface: 93.064
 
 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.