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CHEMDIV-ZINC04733842

 MMsINC code: MMs00946042
Type: Neutral
Formula: C19H17BrN3S+
SMILES:   BrC=1C=Cc2[nH+]c(-c3sc(cc3)C)c(n2C=1)Nc1ccccc1C
InChI:   InChI=1/C19H16BrN3S/c1-12-5-3-4-6-15(12)21-19-18(16-9-7-13(2)24-16)22-17-10-8-14(20)11-23(17)19/h3-11,21H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.336 g/mol  logS: -6.17358  SlogP: 5.72014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113483  Sterimol/B1: 2.27912  Sterimol/B2: 2.41681  Sterimol/B3: 5.82839
  Sterimol/B4: 9.65553  Sterimol/L: 14.8546 
 
 Surface and Volume Properties
  Accessible surface: 607.051  Positive charged surface: 312.431  Negative charged surface: 294.62  Volume: 346.5
  Hydrophobic surface: 562.033  Hydrophilic surface: 45.018
 
 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


MMs00946043
CHEMDIV-ZINC04733842