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ENAMINE-ZINC06784576

 MMsINC code: MMs01695749
Type: Neutral
Formula: C21H20N5S+
SMILES:   s1cccc1-c1nc(N2CCN(CC2)c2[nH+]cccc2)c2c(n1)cccc2
InChI:   InChI=1/C21H19N5S/c1-2-7-17-16(6-1)21(24-20(23-17)18-8-5-15-27-18)26-13-11-25(12-14-26)19-9-3-4-10-22-19/h1-10,15H,11-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.492 g/mol  logS: -5.58062  SlogP: 3.499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059557  Sterimol/B1: 2.4234  Sterimol/B2: 3.30228  Sterimol/B3: 4.14262
  Sterimol/B4: 10.8437  Sterimol/L: 17.8194 
 
 Surface and Volume Properties
  Accessible surface: 635.659  Positive charged surface: 397.293  Negative charged surface: 234.571  Volume: 359.5
  Hydrophobic surface: 543.339  Hydrophilic surface: 92.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01695750
ENAMINE-ZINC06784576