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ASINEX-ZINC00813752

 MMsINC code: MMs00177156
Type: Neutral
Formula: C14H17NO2S2
SMILES:   s1cccc1S(=O)(=O)Nc1c(cccc1C)C(C)C
InChI:   InChI=1/C14H17NO2S2/c1-10(2)12-7-4-6-11(3)14(12)15-19(16,17)13-8-5-9-18-13/h4-10,15H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.427 g/mol  logS: -4.36311  SlogP: 3.98072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331727  Sterimol/B1: 2.75612  Sterimol/B2: 3.75972  Sterimol/B3: 4.46932
  Sterimol/B4: 7.2194  Sterimol/L: 11.68 
 
 Surface and Volume Properties
  Accessible surface: 470.35  Positive charged surface: 251.459  Negative charged surface: 218.89  Volume: 270.875
  Hydrophobic surface: 372.888  Hydrophilic surface: 97.462
 
 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.