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CHEMDIV-ZINC04913525

 MMsINC code: MMs00965635
Type: Neutral
Formula: C22H22N3S+
SMILES:   S(Cc1cc(ccc1)C)c1[nH+]c2c(n1Cc1cc(ccc1)C)cncc2
InChI:   InChI=1/C22H21N3S/c1-16-5-3-7-18(11-16)14-25-21-13-23-10-9-20(21)24-22(25)26-15-19-8-4-6-17(2)12-19/h3-13H,14-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.505 g/mol  logS: -6.52284  SlogP: 5.34064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070539  Sterimol/B1: 2.36313  Sterimol/B2: 3.50879  Sterimol/B3: 4.62561
  Sterimol/B4: 10.8199  Sterimol/L: 15.1648 
 
 Surface and Volume Properties
  Accessible surface: 652.53  Positive charged surface: 418.277  Negative charged surface: 234.253  Volume: 368.125
  Hydrophobic surface: 539.427  Hydrophilic surface: 113.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00965636
CHEMDIV-ZINC04913525