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ENAMINE-ZINC03884802

 MMsINC code: MMs01526831
Type: Ionized
Formula: C14H11FNO4S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1cc(C)c(F)cc1
InChI:   InChI=1/C14H12FNO4S/c1-9-8-12(6-7-13(9)15)21(19,20)16-11-4-2-10(3-5-11)14(17)18/h2-8,16H,1H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.309 g/mol  logS: -3.73202  SlogP: 1.29842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236991  Sterimol/B1: 2.22676  Sterimol/B2: 3.36736  Sterimol/B3: 4.79357
  Sterimol/B4: 8.12636  Sterimol/L: 12.4515 
 
 Surface and Volume Properties
  Accessible surface: 488.088  Positive charged surface: 220.531  Negative charged surface: 267.556  Volume: 258
  Hydrophobic surface: 312.956  Hydrophilic surface: 175.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01526830
ENAMINE-ZINC03884802