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PUBCHEM-ZINC00538278

 MMsINC code: MMs02700702
Type: Ionized
Formula: C21H20FN2O4S-
SMILES:   S(=O)(=O)(NC1CCc2n(c3c(c2C1)cccc3)CCC(=O)[O-])c1ccc(F)cc1
InChI:   InChI=1/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.465 g/mol  logS: -4.20789  SlogP: 2.02254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160738  Sterimol/B1: 2.55024  Sterimol/B2: 3.14896  Sterimol/B3: 5.77916
  Sterimol/B4: 8.6683  Sterimol/L: 15.5617 
 
 Surface and Volume Properties
  Accessible surface: 646.654  Positive charged surface: 330.481  Negative charged surface: 310.681  Volume: 364.5
  Hydrophobic surface: 467.028  Hydrophilic surface: 179.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02700701
PUBCHEM-ZINC00538278