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ASINEX-ZINC00094372

 MMsINC code: MMs00073828
Type: Neutral
Formula: C17H12FNO2S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)Cc1ccccc1F
InChI:   InChI=1/C17H12FNO2S/c18-14-8-2-1-5-13(14)11-19-15-9-3-6-12-7-4-10-16(17(12)15)22(19,20)21/h1-10H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.352 g/mol  logS: -5.41756  SlogP: 3.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132242  Sterimol/B1: 2.93905  Sterimol/B2: 3.96701  Sterimol/B3: 4.6057
  Sterimol/B4: 5.76117  Sterimol/L: 13.2311 
 
 Surface and Volume Properties
  Accessible surface: 488.154  Positive charged surface: 230.229  Negative charged surface: 247.434  Volume: 271.25
  Hydrophobic surface: 420.597  Hydrophilic surface: 67.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.