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CHEMBLOCK-ZINC00078515

 MMsINC code: MMs00494404
Type: Neutral
Formula: C18H22N3O2S+
SMILES:   S(=O)(=O)(Nc1ccccc1)c1cc2[n+](CC)c(n(c2cc1)CC)C
InChI:   InChI=1/C18H22N3O2S/c1-4-20-14(3)21(5-2)18-13-16(11-12-17(18)20)24(22,23)19-15-9-7-6-8-10-15/h6-13,19H,4-5H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -3.87676  SlogP: 3.61062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116555  Sterimol/B1: 2.4798  Sterimol/B2: 3.90567  Sterimol/B3: 4.17649
  Sterimol/B4: 8.853  Sterimol/L: 14.6338 
 
 Surface and Volume Properties
  Accessible surface: 580.136  Positive charged surface: 367.139  Negative charged surface: 212.997  Volume: 330.625
  Hydrophobic surface: 418.646  Hydrophilic surface: 161.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.