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PUBCHEM-ZINC06016851

 MMsINC code: MMs03492927
Type: Neutral
Formula: C17H15N4OS+
SMILES:   s1c2[n+]([nH]c(c2cc1C(=O)c1nccn1C)C)-c1ccccc1
InChI:   InChI=1/C17H14N4OS/c1-11-13-10-14(15(22)16-18-8-9-20(16)2)23-17(13)21(19-11)12-6-4-3-5-7-12/h3-10H,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.4 g/mol  logS: -4.6485  SlogP: 3.13822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265165  Sterimol/B1: 1.969  Sterimol/B2: 2.81112  Sterimol/B3: 3.12548
  Sterimol/B4: 9.49116  Sterimol/L: 15.709 
 
 Surface and Volume Properties
  Accessible surface: 558.076  Positive charged surface: 356.372  Negative charged surface: 201.703  Volume: 300.875
  Hydrophobic surface: 468.003  Hydrophilic surface: 90.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.