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CHEMDIV-ZINC04735143

 MMsINC code: MMs00946374
Type: Neutral
Formula: C18H15BrN3S+
SMILES:   BrC=1C=Cc2[nH+]c(-c3sccc3)c(n2C=1)Nc1ccc(cc1)C
InChI:   InChI=1/C18H14BrN3S/c1-12-4-7-14(8-5-12)20-18-17(15-3-2-10-23-15)21-16-9-6-13(19)11-22(16)18/h2-11,20H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.309 g/mol  logS: -6.17364  SlogP: 5.41172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649897  Sterimol/B1: 2.89834  Sterimol/B2: 4.15885  Sterimol/B3: 4.92914
  Sterimol/B4: 7.88834  Sterimol/L: 15.2345 
 
 Surface and Volume Properties
  Accessible surface: 584.187  Positive charged surface: 288.134  Negative charged surface: 296.053  Volume: 326.375
  Hydrophobic surface: 528.682  Hydrophilic surface: 55.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00946375
CHEMDIV-ZINC04735143