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CHEMSTAR-ZINC04525312

 MMsINC code: MMs01114945
Type: Neutral
Formula: C19H28BrN3OS
SMILES:   Brc1cc(cnc1)C(=O)NC(=S)NC1CCCCCCCCCCC1
InChI:   InChI=1/C19H28BrN3OS/c20-16-12-15(13-21-14-16)18(24)23-19(25)22-17-10-8-6-4-2-1-3-5-7-9-11-17/h12-14,17H,1-11H2,(H2,22,23,24,25)

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Potential Energy
Epot(MMFF94)=177.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.423 g/mol  logS: -7.38921  SlogP: 5.1217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231809  Sterimol/B1: 5.04505  Sterimol/B2: 5.04537  Sterimol/B3: 5.2199
  Sterimol/B4: 5.59223  Sterimol/L: 16.0099 
 
 Surface and Volume Properties
  Accessible surface: 625.967  Positive charged surface: 366.868  Negative charged surface: 259.099  Volume: 379.5
  Hydrophobic surface: 529.147  Hydrophilic surface: 96.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.