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CHEMDIV-ZINC02483294

 MMsINC code: MMs00880295
Type: Neutral
Formula: C16H22BrN5OS
SMILES:   Brc1ccc(OCCSc2nc(nc(n2)NCC)NC(C)C)cc1
InChI:   InChI=1/C16H22BrN5OS/c1-4-18-14-20-15(19-11(2)3)22-16(21-14)24-10-9-23-13-7-5-12(17)6-8-13/h5-8,11H,4,9-10H2,1-3H3,(H2,18,19,20,21,22)

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Potential Energy
Epot(MMFF94)=-33.8842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.356 g/mol  logS: -6.78648  SlogP: 4.0573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213355  Sterimol/B1: 1.969  Sterimol/B2: 3.20662  Sterimol/B3: 3.42677
  Sterimol/B4: 10.3052  Sterimol/L: 20.315 
 
 Surface and Volume Properties
  Accessible surface: 685.953  Positive charged surface: 407.715  Negative charged surface: 278.237  Volume: 353.625
  Hydrophobic surface: 486.652  Hydrophilic surface: 199.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.