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CHEMDIV-ZINC02502846

 MMsINC code: MMs00882806
Type: Neutral
Formula: C13H16FNO4S
SMILES:   S1(=O)(=O)CC(NC(=O)C(Oc2ccc(F)cc2)C)CC1
InChI:   InChI=1/C13H16FNO4S/c1-9(19-12-4-2-10(14)3-5-12)13(16)15-11-6-7-20(17,18)8-11/h2-5,9,11H,6-8H2,1H3,(H,15,16)/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.338 g/mol  logS: -2.6918  SlogP: 0.8963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677367  Sterimol/B1: 2.07971  Sterimol/B2: 2.56244  Sterimol/B3: 4.72742
  Sterimol/B4: 6.07498  Sterimol/L: 15.9619 
 
 Surface and Volume Properties
  Accessible surface: 518.451  Positive charged surface: 274.983  Negative charged surface: 243.469  Volume: 257.75
  Hydrophobic surface: 379.613  Hydrophilic surface: 138.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.