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ENAMINE-ZINC03215245

 MMsINC code: MMs01309422
Type: Neutral
Formula: C24H20BrN3O6S2
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)NCc3occc3)cc2
)cc1
InChI:   InChI=1/C24H20BrN3O6S2/c25-17-7-11-21(12-8-17)36(32,33)28-23-6-2-1-5-22(23)24(29)27-18-9-13-20(14-10-18)35(30,31)26-16-19-4-3-15-34-19/h1-15,26,28H,16H2,(H,27,29)

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Potential Energy
Epot(MMFF94)=75.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 590.475 g/mol  logS: -7.46455  SlogP: 4.8401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983449  Sterimol/B1: 2.44002  Sterimol/B2: 2.49552  Sterimol/B3: 7.57798
  Sterimol/B4: 9.90826  Sterimol/L: 19.9137 
 
 Surface and Volume Properties
  Accessible surface: 803.282  Positive charged surface: 333.148  Negative charged surface: 470.134  Volume: 464.25
  Hydrophobic surface: 604.13  Hydrophilic surface: 199.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.