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OAKWOOD-ZINC04264435

 MMsINC code: MMs02550499
Type: Neutral
Formula: C12H10FNO2S
SMILES:   s1cccc1C(Nc1ccc(F)cc1)C(O)=O
InChI:   InChI=1/C12H10FNO2S/c13-8-3-5-9(6-4-8)14-11(12(15)16)10-2-1-7-17-10/h1-7,11,14H,(H,15,16)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=66.0762 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: 0.103834  Sterimol/B1: 2.28876  Sterimol/B2: 3.30755  Sterimol/B3: 4.83181
  Sterimol/B4: 4.99634  Sterimol/L: 13.6779 
 
 Surface and Volume Properties
  Accessible surface: 442.822  Positive charged surface: 199.978  Negative charged surface: 242.844  Volume: 219.875
  Hydrophobic surface: 352.909  Hydrophilic surface: 89.913
 
 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


MMs02550500
OAKWOOD-ZINC04264435