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CHEMDIV-ZINC06752546

 MMsINC code: MMs01015751
Type: Neutral
Formula: C24H22N5S+
SMILES:   s1cccc1-c1nn(cc1CNc1[nH+]c2c(n1CC=C)cccc2)-c1ccccc1
InChI:   InChI=1/C24H21N5S/c1-2-14-28-21-12-7-6-11-20(21)26-24(28)25-16-18-17-29(19-9-4-3-5-10-19)27-23(18)22-13-8-15-30-22/h2-13,15,17H,1,14,16H2,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.541 g/mol  logS: -6.50817  SlogP: 5.7005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124853  Sterimol/B1: 2.097  Sterimol/B2: 6.24945  Sterimol/B3: 6.32301
  Sterimol/B4: 7.86868  Sterimol/L: 19.0558 
 
 Surface and Volume Properties
  Accessible surface: 696.035  Positive charged surface: 399.324  Negative charged surface: 296.711  Volume: 406.125
  Hydrophobic surface: 589.011  Hydrophilic surface: 107.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules


MMs01015752
CHEMDIV-ZINC06752546