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PUBCHEM-ZINC02857380

 MMsINC code: MMs02941877
Type: Neutral
Formula: C24H22N4O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2N(S(=O)(=O)c2ccc(cc2)C)
C)cc1
InChI:   InChI=1/C24H22N4O5S3/c1-17-7-11-20(12-8-17)36(32,33)28(2)22-6-4-3-5-21(22)23(29)26-18-9-13-19(14-10-18)35(30,31)27-24-25-15-16-34-24/h3-16H,1-2H3,(H,25,27)(H,26,29)

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Potential Energy
Epot(MMFF94)=108.388 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: 0.222281  Sterimol/B1: 2.43318  Sterimol/B2: 4.98393  Sterimol/B3: 5.27551
  Sterimol/B4: 9.89742  Sterimol/L: 16.0856 
 
 Surface and Volume Properties
  Accessible surface: 718.815  Positive charged surface: 382.706  Negative charged surface: 336.109  Volume: 458.875
  Hydrophobic surface: 533.379  Hydrophilic surface: 185.436
 
 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.