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ENAMINE-ZINC03324627

 MMsINC code: MMs01372320
Type: Neutral
Formula: C24H18F2N2O5S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c
c1)C
InChI:   InChI=1/C24H18F2N2O5S2/c1-14-2-11-19-20(12-14)34-22(28-19)15-3-7-17(8-4-15)27-21(29)13-33-23(30)16-5-9-18(10-6-16)35(31,32)24(25)26/h2-12,24H,13H2,1H3,(H,27,29)

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Potential Energy
Epot(MMFF94)=138.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.545 g/mol  logS: -7.83229  SlogP: 5.48342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101854  Sterimol/B1: 3.25781  Sterimol/B2: 3.48952  Sterimol/B3: 3.64042
  Sterimol/B4: 7.16432  Sterimol/L: 24.9855 
 
 Surface and Volume Properties
  Accessible surface: 796.165  Positive charged surface: 386.961  Negative charged surface: 409.203  Volume: 429.125
  Hydrophobic surface: 554.48  Hydrophilic surface: 241.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.