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CHEMBRIDGE-ZINC00309302

 MMsINC code: MMs00605885
Type: Neutral
Formula: C16H16BrN2S+
SMILES:   Brc1ccccc1Cn1c2c([nH+]c1SCC)cccc2
InChI:   InChI=1/C16H15BrN2S/c1-2-20-16-18-14-9-5-6-10-15(14)19(16)11-12-7-3-4-8-13(12)17/h3-10H,2,11H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=22.1707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.288 g/mol  logS: -6.48284  SlogP: 4.6446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160998  Sterimol/B1: 2.47808  Sterimol/B2: 3.89675  Sterimol/B3: 5.15995
  Sterimol/B4: 6.96689  Sterimol/L: 13.1595 
 
 Surface and Volume Properties
  Accessible surface: 526.716  Positive charged surface: 286.369  Negative charged surface: 240.347  Volume: 302.125
  Hydrophobic surface: 436.114  Hydrophilic surface: 90.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00605886
CHEMBRIDGE-ZINC00309302