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PUBCHEM-ZINC05668730

 MMsINC code: MMs03341036
Type: Neutral
Formula: C17H19N4O2S+
SMILES:   s1cccc1C(=O)Nc1cc2[nH]c([n+](c2cc1)C)CCNC(=O)C
InChI:   InChI=1/C17H18N4O2S/c1-11(22)18-8-7-16-20-13-10-12(5-6-14(13)21(16)2)19-17(23)15-4-3-9-24-15/h3-6,9-10H,7-8H2,1-2H3,(H2,18,19,22,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.431 g/mol  logS: -3.49764  SlogP: 2.34397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01923  Sterimol/B1: 3.10568  Sterimol/B2: 3.19085  Sterimol/B3: 3.7558
  Sterimol/B4: 6.03374  Sterimol/L: 20.9293 
 
 Surface and Volume Properties
  Accessible surface: 609.13  Positive charged surface: 374.589  Negative charged surface: 234.542  Volume: 321.125
  Hydrophobic surface: 449.563  Hydrophilic surface: 159.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.