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PUBCHEM-ZINC00913535

 MMsINC code: MMs02742829
Type: Neutral
Formula: C24H22ClN3O3S
SMILES:   Clc1cc(S(=O)(=O)N(CC2=Cc3c(NC2=O)c(ccc3)C)Cc2cccnc2)ccc1C
InChI:   InChI=1/C24H22ClN3O3S/c1-16-8-9-21(12-22(16)25)32(30,31)28(14-18-6-4-10-26-13-18)15-20-11-19-7-3-5-17(2)23(19)27-24(20)29/h3-13H,14-15H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.977 g/mol  logS: -5.49767  SlogP: 4.84484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128813  Sterimol/B1: 2.26018  Sterimol/B2: 2.49386  Sterimol/B3: 5.78885
  Sterimol/B4: 9.69419  Sterimol/L: 16.5205 
 
 Surface and Volume Properties
  Accessible surface: 647.587  Positive charged surface: 369.74  Negative charged surface: 277.848  Volume: 415
  Hydrophobic surface: 532.475  Hydrophilic surface: 115.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.