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PUBCHEM-ZINC06878744

 MMsINC code: MMs03885805
Type: Neutral
Formula: C27H31FN2O4S2
SMILES:   S(=O)(=O)(N(C)C1CCCCC1)c1ccc(S(=O)(=O)N(Cc2ccccc2F)Cc2ccccc2
)cc1
InChI:   InChI=1/C27H31FN2O4S2/c1-29(24-13-6-3-7-14-24)35(31,32)25-16-18-26(19-17-25)36(33,34)30(20-22-10-4-2-5-11-22)21-23-12-8-9-15-27(23)28/h2,4-5,8-12,15-19,24H,3,6-7,13-14,20-21H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.685 g/mol  logS: -6.51392  SlogP: 5.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762306  Sterimol/B1: 2.46285  Sterimol/B2: 5.23069  Sterimol/B3: 6.75481
  Sterimol/B4: 7.9457  Sterimol/L: 20.0072 
 
 Surface and Volume Properties
  Accessible surface: 757.261  Positive charged surface: 449.691  Negative charged surface: 307.57  Volume: 484
  Hydrophobic surface: 643.635  Hydrophilic surface: 113.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.