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ENAMINE-ZINC06344534

 MMsINC code: MMs01662002
Type: Neutral
Formula: C21H14FNO2S2
SMILES:   s1c2c(nc1/C(/S(=O)(=O)c1ccccc1)=C/c1ccc(F)cc1)cccc2
InChI:   InChI=1/C21H14FNO2S2/c22-16-12-10-15(11-13-16)14-20(27(24,25)17-6-2-1-3-7-17)21-23-18-8-4-5-9-19(18)26-21/h1-14H/b20-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.478 g/mol  logS: -6.44465  SlogP: 5.4074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128537  Sterimol/B1: 2.24794  Sterimol/B2: 5.75389  Sterimol/B3: 5.94281
  Sterimol/B4: 6.16505  Sterimol/L: 14.1636 
 
 Surface and Volume Properties
  Accessible surface: 582.42  Positive charged surface: 271.155  Negative charged surface: 311.265  Volume: 342.625
  Hydrophobic surface: 518.522  Hydrophilic surface: 63.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.