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ENAMINE-ZINC03254144

 MMsINC code: MMs01332483
Type: Neutral
Formula: C26H22ClF3N2O5S
SMILES:   Clc1ccc(cc1NC(=O)COC(=O)CC1N(S(=O)(=O)c2ccccc2)CCc2c1cccc2)C
(F)(F)F
InChI:   InChI=1/C26H22ClF3N2O5S/c27-21-11-10-18(26(28,29)30)14-22(21)31-24(33)16-37-25(34)15-23-20-9-5-4-6-17(20)12-13-32(23)38(35,36)19-7-2-1-3-8-19/h1-11,14,23H,12-13,15-16H2,(H,31,33)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 566.984 g/mol  logS: -7.32757  SlogP: 5.62587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0997011  Sterimol/B1: 2.24104  Sterimol/B2: 3.07097  Sterimol/B3: 6.83704
  Sterimol/B4: 10.7999  Sterimol/L: 18.8727 
 
 Surface and Volume Properties
  Accessible surface: 789.916  Positive charged surface: 362.399  Negative charged surface: 427.518  Volume: 463
  Hydrophobic surface: 589.506  Hydrophilic surface: 200.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.