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PUBCHEM-ZINC00689122

 MMsINC code: MMs02728000
Type: Neutral
Formula: C26H23BrN4O6S
SMILES:   Brc1ccc(OCc2ccc(cc2)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(OC)nc(OC)c3)c
c2)cc1
InChI:   InChI=1/C26H23BrN4O6S/c1-35-24-15-23(29-26(30-24)36-2)31-38(33,34)22-13-9-20(10-14-22)28-25(32)18-5-3-17(4-6-18)16-37-21-11-7-19(27)8-12-21/h3-15H,16H2,1-2H3,(H,28,32)(H,29,30,31)

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Potential Energy
Epot(MMFF94)=70.3484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 599.462 g/mol  logS: -8.15326  SlogP: 5.1548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378556  Sterimol/B1: 1.969  Sterimol/B2: 2.28197  Sterimol/B3: 6.02732
  Sterimol/B4: 9.44669  Sterimol/L: 25.3839 
 
 Surface and Volume Properties
  Accessible surface: 868.471  Positive charged surface: 481.672  Negative charged surface: 386.799  Volume: 491.875
  Hydrophobic surface: 691.54  Hydrophilic surface: 176.931
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.