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ASINEX-ZINC04993663

 MMsINC code: MMs00426158
Type: Neutral
Formula: C11H8FNO2S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccccc1F
InChI:   InChI=1/C11H8FNO2S/c1-6-9(11(14)15)16-10(13-6)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.254 g/mol  logS: -3.67086  SlogP: 2.95582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0062535  Sterimol/B1: 2.18649  Sterimol/B2: 2.34489  Sterimol/B3: 2.51203
  Sterimol/B4: 6.06932  Sterimol/L: 13.2898 
 
 Surface and Volume Properties
  Accessible surface: 415.675  Positive charged surface: 211.858  Negative charged surface: 203.817  Volume: 200.625
  Hydrophobic surface: 312.869  Hydrophilic surface: 102.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00426159
ASINEX-ZINC04993663