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ASINEX-ZINC00099259

 MMsINC code: MMs00074608
Type: Neutral
Formula: C17H14FNO2S
SMILES:   s1cccc1-c1n(-c2ccccc2F)c(cc1)CCC(O)=O
InChI:   InChI=1/C17H14FNO2S/c18-13-4-1-2-5-14(13)19-12(8-10-17(20)21)7-9-15(19)16-6-3-11-22-16/h1-7,9,11H,8,10H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.368 g/mol  logS: -3.92439  SlogP: 4.36207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118903  Sterimol/B1: 2.42546  Sterimol/B2: 3.30559  Sterimol/B3: 5.08891
  Sterimol/B4: 7.88309  Sterimol/L: 14.9498 
 
 Surface and Volume Properties
  Accessible surface: 520.625  Positive charged surface: 269.998  Negative charged surface: 250.627  Volume: 287.125
  Hydrophobic surface: 420.305  Hydrophilic surface: 100.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00074609
ASINEX-ZINC00099259