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ASINEX-ZINC00827286

 MMsINC code: MMs00183631
Type: Neutral
Formula: C16H15BrN4S+2
SMILES:   Brc1cc2[nH]c(SCc3[nH+]c4c(n3C)cccc4)[nH+]c2cc1
InChI:   InChI=1/C16H13BrN4S/c1-21-14-5-3-2-4-12(14)18-15(21)9-22-16-19-11-7-6-10(17)8-13(11)20-16/h2-8H,9H2,1H3,(H,19,20)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.294 g/mol  logS: -6.38276  SlogP: 3.9682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135704  Sterimol/B1: 2.09142  Sterimol/B2: 2.68041  Sterimol/B3: 3.46227
  Sterimol/B4: 6.69427  Sterimol/L: 19.0007 
 
 Surface and Volume Properties
  Accessible surface: 587.623  Positive charged surface: 334.277  Negative charged surface: 253.346  Volume: 313.75
  Hydrophobic surface: 418.055  Hydrophilic surface: 169.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs00183632
ASINEX-ZINC00827286