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ASINEX-ZINC03887889

 MMsINC code: MMs00292004
Type: Neutral
Formula: C10H10FNO3S
SMILES:   S(CC(=O)Nc1ccccc1F)CC(O)=O
InChI:   InChI=1/C10H10FNO3S/c11-7-3-1-2-4-8(7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=63.2156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.258 g/mol  logS: -2.86967  SlogP: 1.582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129208  Sterimol/B1: 2.52938  Sterimol/B2: 2.5473  Sterimol/B3: 2.59809
  Sterimol/B4: 5.55408  Sterimol/L: 15.9808 
 
 Surface and Volume Properties
  Accessible surface: 445.865  Positive charged surface: 250.121  Negative charged surface: 195.744  Volume: 206.25
  Hydrophobic surface: 275.238  Hydrophilic surface: 170.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00292005
ASINEX-ZINC03887889