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PUBCHEM-ZINC02842110

 MMsINC code: MMs02935623
Type: Neutral
Formula: C24H22N4O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(S(=O)(=O)c3ccc(cc3)C)C)
cc2)cc1
InChI:   InChI=1/C24H22N4O5S3/c1-17-3-11-22(12-4-17)36(32,33)28(2)20-9-5-18(6-10-20)23(29)26-19-7-13-21(14-8-19)35(30,31)27-24-25-15-16-34-24/h3-16H,1-2H3,(H,25,27)(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.661 g/mol  logS: -6.69942  SlogP: 4.32972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483208  Sterimol/B1: 2.40466  Sterimol/B2: 3.53316  Sterimol/B3: 5.02534
  Sterimol/B4: 7.79722  Sterimol/L: 22.439 
 
 Surface and Volume Properties
  Accessible surface: 787.676  Positive charged surface: 423.05  Negative charged surface: 364.626  Volume: 456
  Hydrophobic surface: 590.009  Hydrophilic surface: 197.667
 
 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.