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CHEMBLOCK-ZINC03664867

 MMsINC code: MMs00539642
Type: Neutral
Formula: C19H19BrN2OS
SMILES:   Brc1cc(\C=N\c2sc3c(CCCC3)c2C#N)c(OC(C)C)cc1
InChI:   InChI=1/C19H19BrN2OS/c1-12(2)23-17-8-7-14(20)9-13(17)11-22-19-16(10-21)15-5-3-4-6-18(15)24-19/h7-9,11-12H,3-6H2,1-2H3/b22-11+

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Potential Energy
Epot(MMFF94)=79.1439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.344 g/mol  logS: -6.50956  SlogP: 5.79882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310474  Sterimol/B1: 2.15177  Sterimol/B2: 3.0274  Sterimol/B3: 4.41693
  Sterimol/B4: 9.02806  Sterimol/L: 16.1877 
 
 Surface and Volume Properties
  Accessible surface: 599.167  Positive charged surface: 345.183  Negative charged surface: 253.984  Volume: 352.25
  Hydrophobic surface: 503.302  Hydrophilic surface: 95.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.