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CHEMBLOCK-ZINC01075477

 MMsINC code: MMs00514160
Type: Neutral
Formula: C14H17NO3S2
SMILES:   s1c(C)c(S(=O)(=O)Nc2cc(C)c(O)c(c2)C)cc1C
InChI:   InChI=1/C14H17NO3S2/c1-8-5-12(6-9(2)14(8)16)15-20(17,18)13-7-10(3)19-11(13)4/h5-7,15-16H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.426 g/mol  logS: -3.28624  SlogP: 3.48818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301995  Sterimol/B1: 2.30787  Sterimol/B2: 2.86262  Sterimol/B3: 6.42702
  Sterimol/B4: 6.55126  Sterimol/L: 11.8116 
 
 Surface and Volume Properties
  Accessible surface: 514.647  Positive charged surface: 278.01  Negative charged surface: 236.638  Volume: 280
  Hydrophobic surface: 404.583  Hydrophilic surface: 110.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.