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CHEMDIV-ZINC02743135

 MMsINC code: MMs00887405
Type: Neutral
Formula: C21H19BrN6O6S
SMILES:   Brc1cn(nc1)Cc1oc(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(OC)nc(OC)c2)
cc1
InChI:   InChI=1/C21H19BrN6O6S/c1-32-19-9-18(25-21(26-19)33-2)27-35(30,31)16-6-3-14(4-7-16)24-20(29)17-8-5-15(34-17)12-28-11-13(22)10-23-28/h3-11H,12H2,1-2H3,(H,24,29)(H,25,26,27)

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Potential Energy
Epot(MMFF94)=40.2875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 563.389 g/mol  logS: -6.33742  SlogP: 3.4136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846639  Sterimol/B1: 2.00658  Sterimol/B2: 3.44492  Sterimol/B3: 6.29882
  Sterimol/B4: 9.35049  Sterimol/L: 20.1581 
 
 Surface and Volume Properties
  Accessible surface: 804.865  Positive charged surface: 473.614  Negative charged surface: 331.251  Volume: 442.875
  Hydrophobic surface: 586.455  Hydrophilic surface: 218.41
 
 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.