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ASINEX-ZINC04629457

 MMsINC code: MMs00356641
Type: Neutral
Formula: C23H21N6S+
SMILES:   S=C1NN=C(N1C(C)c1ccccc1)Cn1c2c([nH+]c1-c1ncccc1)cccc2
InChI:   InChI=1/C23H20N6S/c1-16(17-9-3-2-4-10-17)29-21(26-27-23(29)30)15-28-20-13-6-5-11-18(20)25-22(28)19-12-7-8-14-24-19/h2-14,16H,15H2,1H3,(H,27,30)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.529 g/mol  logS: -6.86966  SlogP: 4.1441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211046  Sterimol/B1: 4.12162  Sterimol/B2: 5.93826  Sterimol/B3: 6.6883
  Sterimol/B4: 7.592  Sterimol/L: 14.1808 
 
 Surface and Volume Properties
  Accessible surface: 661.971  Positive charged surface: 390.485  Negative charged surface: 271.486  Volume: 398.125
  Hydrophobic surface: 492.987  Hydrophilic surface: 168.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00356642
ASINEX-ZINC04629457