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PUBCHEM-ZINC02050646

 MMsINC code: MMs02866467
Type: Neutral
Formula: C18H17BrN2OS
SMILES:   Brc1cc(\C=N\c2sc3c(CCCC3)c2C#N)c(OCC)cc1
InChI:   InChI=1/C18H17BrN2OS/c1-2-22-16-8-7-13(19)9-12(16)11-21-18-15(10-20)14-5-3-4-6-17(14)23-18/h7-9,11H,2-6H2,1H3/b21-11+

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Potential Energy
Epot(MMFF94)=69.5977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.317 g/mol  logS: -6.18235  SlogP: 5.41032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170627  Sterimol/B1: 2.43416  Sterimol/B2: 2.91346  Sterimol/B3: 3.00092
  Sterimol/B4: 9.57517  Sterimol/L: 16.2667 
 
 Surface and Volume Properties
  Accessible surface: 583.269  Positive charged surface: 339.495  Negative charged surface: 243.774  Volume: 333
  Hydrophobic surface: 506.914  Hydrophilic surface: 76.355
 
 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.