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CHEMDIV-ZINC00258321

 MMsINC code: MMs00846953
Type: Neutral
Formula: C15H14FNO4S
SMILES:   S(=O)(=O)(NCCc1ccccc1)c1cc(ccc1F)C(O)=O
InChI:   InChI=1/C15H14FNO4S/c16-13-7-6-12(15(18)19)10-14(13)22(20,21)17-9-8-11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H,18,19)

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Potential Energy
Epot(MMFF94)=24.4317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.344 g/mol  logS: -3.31661  SlogP: 2.04487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695972  Sterimol/B1: 2.7004  Sterimol/B2: 3.58245  Sterimol/B3: 3.61346
  Sterimol/B4: 6.60367  Sterimol/L: 16.0116 
 
 Surface and Volume Properties
  Accessible surface: 536.539  Positive charged surface: 267.257  Negative charged surface: 269.282  Volume: 277.125
  Hydrophobic surface: 356.439  Hydrophilic surface: 180.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00846954
CHEMDIV-ZINC00258321