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ASINEX-ZINC04905444

 MMsINC code: MMs00400908
Type: Neutral
Formula: C11H8F3NO2S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C11H8F3NO2S2/c12-11(13,14)8-3-1-4-9(7-8)15-19(16,17)10-5-2-6-18-10/h1-7,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.316 g/mol  logS: -4.06828  SlogP: 3.8792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271426  Sterimol/B1: 2.5038  Sterimol/B2: 3.29116  Sterimol/B3: 5.25081
  Sterimol/B4: 5.62205  Sterimol/L: 11.3448 
 
 Surface and Volume Properties
  Accessible surface: 451.906  Positive charged surface: 149.174  Negative charged surface: 302.732  Volume: 228.5
  Hydrophobic surface: 265.514  Hydrophilic surface: 186.392
 
 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.