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OAKWOOD-ZINC04264427

 MMsINC code: MMs02550493
Type: Neutral
Formula: C12H10FNO2S
SMILES:   s1cccc1C(Nc1ccccc1F)C(O)=O
InChI:   InChI=1/C12H10FNO2S/c13-8-4-1-2-5-9(8)14-11(12(15)16)10-6-3-7-17-10/h1-7,11,14H,(H,15,16)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=75.5856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.281 g/mol  logS: -3.04673  SlogP: 3.2205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105757  Sterimol/B1: 2.38256  Sterimol/B2: 3.54105  Sterimol/B3: 4.73685
  Sterimol/B4: 4.97909  Sterimol/L: 13.3949 
 
 Surface and Volume Properties
  Accessible surface: 441.585  Positive charged surface: 200.903  Negative charged surface: 240.682  Volume: 217.5
  Hydrophobic surface: 354.773  Hydrophilic surface: 86.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02550494
OAKWOOD-ZINC04264427