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PUBCHEM-ZINC01988458

 MMsINC code: MMs02837994
Type: Neutral
Formula: C22H15ClF3N5O4S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)C(=O)N(C1=O)c1cc(ccc
1)C(F)(F)F
InChI:   InChI=1/C22H15ClF3N5O4S/c1-12-9-10-27-21(28-12)30-36(34,35)16-7-5-14(6-8-16)29-18-17(23)19(32)31(20(18)33)15-4-2-3-13(11-15)22(24,25)26/h2-11,29H,1H3,(H,27,28,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.906 g/mol  logS: -7.54651  SlogP: 4.46072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0765174  Sterimol/B1: 2.05572  Sterimol/B2: 2.90762  Sterimol/B3: 6.44875
  Sterimol/B4: 10.238  Sterimol/L: 18.3276 
 
 Surface and Volume Properties
  Accessible surface: 741.234  Positive charged surface: 316.322  Negative charged surface: 424.912  Volume: 418
  Hydrophobic surface: 455.525  Hydrophilic surface: 285.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.