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ENAMINE-ZINC03216906

 MMsINC code: MMs01310672
Type: Neutral
Formula: C22H18N7S+
SMILES:   s1cccc1-c1nn(cc1C1n2c3c([nH+]c2N=C(N1)N)cccc3)-c1ccccc1
InChI:   InChI=1/C22H17N7S/c23-21-25-20(29-17-10-5-4-9-16(17)24-22(29)26-21)15-13-28(14-7-2-1-3-8-14)27-19(15)18-11-6-12-30-18/h1-13,20H,(H3,23,24,25,26)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-45.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.501 g/mol  logS: -6.48912  SlogP: 3.5614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.407545  Sterimol/B1: 2.9782  Sterimol/B2: 5.27164  Sterimol/B3: 6.37731
  Sterimol/B4: 10.3625  Sterimol/L: 13.4664 
 
 Surface and Volume Properties
  Accessible surface: 664.757  Positive charged surface: 368.065  Negative charged surface: 296.692  Volume: 380.25
  Hydrophobic surface: 497.761  Hydrophilic surface: 166.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01310673
ENAMINE-ZINC03216906