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CHEMBLOCK-ZINC01075641

 MMsINC code: MMs00514204
Type: Neutral
Formula: C16H21NO2S2
SMILES:   s1c(C)c(S(=O)(=O)Nc2ccc(cc2)C(C)(C)C)cc1C
InChI:   InChI=1/C16H21NO2S2/c1-11-10-15(12(2)20-11)21(18,19)17-14-8-6-13(7-9-14)16(3,4)5/h6-10,17H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.481 g/mol  logS: -5.34683  SlogP: 4.46324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171806  Sterimol/B1: 1.969  Sterimol/B2: 3.6084  Sterimol/B3: 4.80665
  Sterimol/B4: 8.07181  Sterimol/L: 13.1953 
 
 Surface and Volume Properties
  Accessible surface: 546.815  Positive charged surface: 300.516  Negative charged surface: 246.299  Volume: 305.75
  Hydrophobic surface: 419.856  Hydrophilic surface: 126.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.