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CHEMBLOCK-ZINC01080539

 MMsINC code: MMs00515287
Type: Neutral
Formula: C17H13BrN3S+
SMILES:   Brc1ccccc1Cn1c2c([nH+]c1-c1ncsc1)cccc2
InChI:   InChI=1/C17H12BrN3S/c18-13-6-2-1-5-12(13)9-21-16-8-4-3-7-14(16)20-17(21)15-10-22-11-19-15/h1-8,10-11H,9H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.282 g/mol  logS: -6.05658  SlogP: 4.6561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184302  Sterimol/B1: 2.56081  Sterimol/B2: 5.05772  Sterimol/B3: 6.7983
  Sterimol/B4: 7.99991  Sterimol/L: 12.3537 
 
 Surface and Volume Properties
  Accessible surface: 547.853  Positive charged surface: 268.411  Negative charged surface: 279.442  Volume: 309.5
  Hydrophobic surface: 480.714  Hydrophilic surface: 67.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00515288
CHEMBLOCK-ZINC01080539