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CHEMDIV-ZINC04765509

 MMsINC code: MMs00950770
Type: Neutral
Formula: C24H20ClN3O3S
SMILES:   Clc1ccc(NC(=O)CS(=O)(=O)c2nc(cn2-c2ccc(cc2)C)-c2ccccc2)cc1
InChI:   InChI=1/C24H20ClN3O3S/c1-17-7-13-21(14-8-17)28-15-22(18-5-3-2-4-6-18)27-24(28)32(30,31)16-23(29)26-20-11-9-19(25)10-12-20/h2-15H,16H2,1H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.961 g/mol  logS: -8.04922  SlogP: 4.91352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397455  Sterimol/B1: 2.26089  Sterimol/B2: 2.73672  Sterimol/B3: 4.53091
  Sterimol/B4: 12.1361  Sterimol/L: 20.686 
 
 Surface and Volume Properties
  Accessible surface: 743.617  Positive charged surface: 364.849  Negative charged surface: 378.768  Volume: 417.875
  Hydrophobic surface: 638.905  Hydrophilic surface: 104.712
 
 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.