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ASINEX-ZINC02055682

 MMsINC code: MMs00261428
Type: Neutral
Formula: C22H19N2S+
SMILES:   S(C)c1ccc(cc1)-c1[nH+]c(c([nH]1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H18N2S/c1-25-19-14-12-18(13-15-19)22-23-20(16-8-4-2-5-9-16)21(24-22)17-10-6-3-7-11-17/h2-15H,1H3,(H,23,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.474 g/mol  logS: -8.46213  SlogP: 5.5517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456946  Sterimol/B1: 3.13291  Sterimol/B2: 3.70321  Sterimol/B3: 5.66032
  Sterimol/B4: 6.48774  Sterimol/L: 17.2106 
 
 Surface and Volume Properties
  Accessible surface: 626.372  Positive charged surface: 353.349  Negative charged surface: 273.023  Volume: 349.5
  Hydrophobic surface: 543.159  Hydrophilic surface: 83.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00261429
ASINEX-ZINC02055682