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ASINEX-ZINC00352705

 MMsINC code: MMs00122994
Type: Neutral
Formula: C21H19N2S+
SMILES:   s1c2c([n+](C)c1\C=C\N(C)c1ccccc1)c1c(cc2)cccc1
InChI:   InChI=1/C21H19N2S/c1-22(17-9-4-3-5-10-17)15-14-20-23(2)21-18-11-7-6-8-16(18)12-13-19(21)24-20/h3-15H,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.463 g/mol  logS: -5.61719  SlogP: 5.3453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00351632  Sterimol/B1: 2.25599  Sterimol/B2: 2.4695  Sterimol/B3: 2.51838
  Sterimol/B4: 7.14275  Sterimol/L: 18.5933 
 
 Surface and Volume Properties
  Accessible surface: 573.005  Positive charged surface: 326.304  Negative charged surface: 236.808  Volume: 330.125
  Hydrophobic surface: 540.66  Hydrophilic surface: 32.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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: no related molecules available.