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CHEMDIV-ZINC04733437

 MMsINC code: MMs00945763
Type: Neutral
Formula: C22H23N4S+
SMILES:   S(C)c1ccc(cc1)-c1[nH+]c2n(C=CN=C2)c1Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C22H22N4S/c1-15(2)16-4-8-18(9-5-16)24-22-21(17-6-10-19(27-3)11-7-17)25-20-14-23-12-13-26(20)22/h4-15,24H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.52 g/mol  logS: -6.8321  SlogP: 5.4188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568241  Sterimol/B1: 2.40592  Sterimol/B2: 3.44692  Sterimol/B3: 5.09255
  Sterimol/B4: 9.75414  Sterimol/L: 17.5832 
 
 Surface and Volume Properties
  Accessible surface: 673.924  Positive charged surface: 452.509  Negative charged surface: 221.416  Volume: 380.125
  Hydrophobic surface: 487.001  Hydrophilic surface: 186.923
 
 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: 1
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Ions/Tautomers related molecules


MMs00945764
CHEMDIV-ZINC04733437