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PUBCHEM-ZINC00693107

 MMsINC code: MMs02729479
Type: Neutral
Formula: C28H33FN2O4S2
SMILES:   s1cccc1CN(Cc1ccc(F)cc1)C(=O)CN(S(=O)(=O)c1c(cc(cc1C)C)C)CC1O
CCC1
InChI:   InChI=1/C28H33FN2O4S2/c1-20-14-21(2)28(22(3)15-20)37(33,34)31(17-25-6-4-12-35-25)19-27(32)30(18-26-7-5-13-36-26)16-23-8-10-24(29)11-9-23/h5,7-11,13-15,25H,4,6,12,16-19H2,1-3H3/t25-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.712 g/mol  logS: -6.49235  SlogP: 5.74396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.471971  Sterimol/B1: 2.25037  Sterimol/B2: 3.57684  Sterimol/B3: 9.46766
  Sterimol/B4: 11.2107  Sterimol/L: 14.0003 
 
 Surface and Volume Properties
  Accessible surface: 771.643  Positive charged surface: 474.427  Negative charged surface: 297.217  Volume: 501.75
  Hydrophobic surface: 718.271  Hydrophilic surface: 53.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.