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IBS-ZINC00055681

 MMsINC code: MMs01728948
Type: Ionized
Formula: C18H13FNO3S-
SMILES:   S(=O)([O-])c1c2c(ccc1)c(ccc2)CC(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C18H14FNO3S/c19-13-7-9-14(10-8-13)20-18(21)11-12-3-1-5-16-15(12)4-2-6-17(16)24(22)23/h1-10H,11H2,(H,20,21)(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.37 g/mol  logS: -5.86027  SlogP: 3.39807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146558  Sterimol/B1: 2.35615  Sterimol/B2: 2.66308  Sterimol/B3: 5.89041
  Sterimol/B4: 6.91231  Sterimol/L: 15.695 
 
 Surface and Volume Properties
  Accessible surface: 551.772  Positive charged surface: 255.104  Negative charged surface: 288.359  Volume: 298.625
  Hydrophobic surface: 446.415  Hydrophilic surface: 105.357
 
 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:


MMs01728947
IBS-ZINC00055681