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PUBCHEM-ZINC06005965

 MMsINC code: MMs03485158
Type: Neutral
Formula: C16H18N3OS+
SMILES:   s1cccc1C(=O)NC(C)c1[n+](c2c([nH]1)cccc2)CC
InChI:   InChI=1/C16H17N3OS/c1-3-19-13-8-5-4-7-12(13)18-15(19)11(2)17-16(20)14-9-6-10-21-14/h4-11H,3H2,1-2H3,(H,17,20)/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.406 g/mol  logS: -3.88114  SlogP: 3.3897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10752  Sterimol/B1: 2.14273  Sterimol/B2: 2.55034  Sterimol/B3: 5.98673
  Sterimol/B4: 7.51198  Sterimol/L: 16.0231 
 
 Surface and Volume Properties
  Accessible surface: 540.863  Positive charged surface: 300.96  Negative charged surface: 239.903  Volume: 290.5
  Hydrophobic surface: 428.997  Hydrophilic surface: 111.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.