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ENAMINE-ZINC03298858

 MMsINC code: MMs01357404
Type: Neutral
Formula: C16H17BrN2OS
SMILES:   Brc1ccc(cc1)C(=O)N(C1CCCCC1)c1sccn1
InChI:   InChI=1/C16H17BrN2OS/c17-13-8-6-12(7-9-13)15(20)19(16-18-10-11-21-16)14-4-2-1-3-5-14/h6-11,14H,1-5H2

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Potential Energy
Epot(MMFF94)=135.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.295 g/mol  logS: -5.28178  SlogP: 4.8851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135219  Sterimol/B1: 3.41404  Sterimol/B2: 3.63978  Sterimol/B3: 3.9708
  Sterimol/B4: 7.70961  Sterimol/L: 15.1548 
 
 Surface and Volume Properties
  Accessible surface: 528.497  Positive charged surface: 277.824  Negative charged surface: 250.673  Volume: 300.5
  Hydrophobic surface: 484.996  Hydrophilic surface: 43.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.