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PUBCHEM-ZINC06057102

 MMsINC code: MMs03516927
Type: Neutral
Formula: C23H18N4O3S2
SMILES:   s1cc(nc1NC(=O)c1ccc(S(=O)(=O)N2CCc3c2cccc3)cc1)-c1ncccc1
InChI:   InChI=1/C23H18N4O3S2/c28-22(26-23-25-20(15-31-23)19-6-3-4-13-24-19)17-8-10-18(11-9-17)32(29,30)27-14-12-16-5-1-2-7-21(16)27/h1-11,13,15H,12,14H2,(H,25,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.554 g/mol  logS: -5.85337  SlogP: 4.20877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404193  Sterimol/B1: 2.49962  Sterimol/B2: 3.4471  Sterimol/B3: 5.16969
  Sterimol/B4: 8.66227  Sterimol/L: 20.5701 
 
 Surface and Volume Properties
  Accessible surface: 717.512  Positive charged surface: 388.479  Negative charged surface: 329.034  Volume: 404.25
  Hydrophobic surface: 590.193  Hydrophilic surface: 127.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.