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IBS-ZINC02432369

 MMsINC code: MMs01862289
Type: Neutral
Formula: C19H19N2OS+
SMILES:   s1cccc1C(=O)C[n+]1cc(n2CCCc12)-c1ccc(cc1)C
InChI:   InChI=1/C19H19N2OS/c1-14-6-8-15(9-7-14)16-12-20(19-5-2-10-21(16)19)13-17(22)18-4-3-11-23-18/h3-4,6-9,11-12H,2,5,10,13H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.44 g/mol  logS: -4.74521  SlogP: 4.17439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436759  Sterimol/B1: 2.93359  Sterimol/B2: 3.47781  Sterimol/B3: 3.76685
  Sterimol/B4: 7.77481  Sterimol/L: 17.9426 
 
 Surface and Volume Properties
  Accessible surface: 583.766  Positive charged surface: 346.867  Negative charged surface: 236.9  Volume: 316.125
  Hydrophobic surface: 524.64  Hydrophilic surface: 59.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.