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ASINEX-ZINC00924353

 MMsINC code: MMs00222812
Type: Ionized
Formula: C20H21FNO4S-
SMILES:   S(=O)(=O)(N(Cc1ccc(F)cc1)C1CCCCC1)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C20H22FNO4S/c21-17-10-6-15(7-11-17)14-22(18-4-2-1-3-5-18)27(25,26)19-12-8-16(9-13-19)20(23)24/h6-13,18H,1-5,14H2,(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.455 g/mol  logS: -5.06231  SlogP: 2.9792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187445  Sterimol/B1: 2.71848  Sterimol/B2: 2.89124  Sterimol/B3: 6.52736
  Sterimol/B4: 7.41404  Sterimol/L: 16.0527 
 
 Surface and Volume Properties
  Accessible surface: 594.754  Positive charged surface: 308.405  Negative charged surface: 286.349  Volume: 354.125
  Hydrophobic surface: 447.487  Hydrophilic surface: 147.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00222811
ASINEX-ZINC00924353