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PUBCHEM-ZINC00094888

 MMsINC code: MMs02632400
Type: Ionized
Formula: C17H13FNO2S-
SMILES:   s1cccc1-c1n(c(cc1)CCC(=O)[O-])-c1ccc(F)cc1
InChI:   InChI=1/C17H14FNO2S/c18-12-3-5-13(6-4-12)19-14(8-10-17(20)21)7-9-15(19)16-2-1-11-22-16/h1-7,9,11H,8,10H2,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.36 g/mol  logS: -4.18484  SlogP: 3.02737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960849  Sterimol/B1: 3.22688  Sterimol/B2: 3.74408  Sterimol/B3: 4.28743
  Sterimol/B4: 7.28048  Sterimol/L: 14.5666 
 
 Surface and Volume Properties
  Accessible surface: 517.535  Positive charged surface: 240.606  Negative charged surface: 276.929  Volume: 283.875
  Hydrophobic surface: 424.646  Hydrophilic surface: 92.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02632399
PUBCHEM-ZINC00094888