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CHEMBRIDGE-ZINC00314152

 MMsINC code: MMs00607114
Type: Ionized
Formula: C18H11FNO3S-
SMILES:   s1c(cc(C(=O)[O-])c1NC(=O)c1ccccc1F)-c1ccccc1
InChI:   InChI=1/C18H12FNO3S/c19-14-9-5-4-8-12(14)16(21)20-17-13(18(22)23)10-15(24-17)11-6-2-1-3-7-11/h1-10H,(H,20,21)(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.354 g/mol  logS: -6.23989  SlogP: 3.17  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234327  Sterimol/B1: 2.55661  Sterimol/B2: 3.29877  Sterimol/B3: 3.41239
  Sterimol/B4: 6.68641  Sterimol/L: 17.8823 
 
 Surface and Volume Properties
  Accessible surface: 553.969  Positive charged surface: 251.461  Negative charged surface: 302.507  Volume: 298
  Hydrophobic surface: 438.841  Hydrophilic surface: 115.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00607113
CHEMBRIDGE-ZINC00314152