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ASINEX-ZINC01329607

 MMsINC code: MMs00236735
Type: Neutral
Formula: C22H19N4S+
SMILES:   S(Cc1ccc(cc1)C#N)c1ncc(cc1)-c1[nH+]c2cc(C)c(cc2[nH]1)C
InChI:   InChI=1/C22H18N4S/c1-14-9-19-20(10-15(14)2)26-22(25-19)18-7-8-21(24-12-18)27-13-17-5-3-16(11-23)4-6-17/h3-10,12H,13H2,1-2H3,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.488 g/mol  logS: -7.60704  SlogP: 5.09122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194108  Sterimol/B1: 2.51721  Sterimol/B2: 3.35824  Sterimol/B3: 3.59337
  Sterimol/B4: 6.4306  Sterimol/L: 23.3703 
 
 Surface and Volume Properties
  Accessible surface: 677.493  Positive charged surface: 407.14  Negative charged surface: 270.353  Volume: 366.625
  Hydrophobic surface: 486.449  Hydrophilic surface: 191.044
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00236736
ASINEX-ZINC01329607