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IFLAB-ZINC01516482

 MMsINC code: MMs01985062
Type: Neutral
Formula: C14H11Br2N2S+
SMILES:   Brc1cc(Br)ccc1CSc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C14H10Br2N2S/c15-10-6-5-9(11(16)7-10)8-19-14-17-12-3-1-2-4-13(12)18-14/h1-7H,8H2,(H,17,18)/p+1

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Potential Energy
Epot(MMFF94)=19.8212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.13 g/mol  logS: -7.35201  SlogP: 5.0657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159033  Sterimol/B1: 2.09739  Sterimol/B2: 3.45039  Sterimol/B3: 3.89763
  Sterimol/B4: 5.27332  Sterimol/L: 17.5049 
 
 Surface and Volume Properties
  Accessible surface: 544.031  Positive charged surface: 224.846  Negative charged surface: 319.185  Volume: 289.375
  Hydrophobic surface: 445.495  Hydrophilic surface: 98.536
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01985063
IFLAB-ZINC01516482