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PUBCHEM-ZINC00674714

 MMsINC code: MMs02725266
Type: Neutral
Formula: C24H27BrN4O6S
SMILES:   Brc1cc(C(C)C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(OC)nc(OC)c3)cc2)
cc1C
InChI:   InChI=1/C24H27BrN4O6S/c1-14(2)18-11-19(25)15(3)10-20(18)35-13-22(30)26-16-6-8-17(9-7-16)36(31,32)29-21-12-23(33-4)28-24(27-21)34-5/h6-12,14H,13H2,1-5H3,(H,26,30)(H,27,28,29)

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Potential Energy
Epot(MMFF94)=69.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 579.472 g/mol  logS: -7.76318  SlogP: 4.50642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401145  Sterimol/B1: 1.969  Sterimol/B2: 4.24721  Sterimol/B3: 4.26111
  Sterimol/B4: 10.3218  Sterimol/L: 22.5139 
 
 Surface and Volume Properties
  Accessible surface: 848.398  Positive charged surface: 520.476  Negative charged surface: 327.922  Volume: 481.25
  Hydrophobic surface: 631.101  Hydrophilic surface: 217.297
 
 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.