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PUBCHEM-ZINC06503456

 MMsINC code: MMs03772668
Type: Neutral
Formula: C16H16N5O2S+
SMILES:   s1cc[n+]2cc([nH]c12)CC(=O)N\N=C\c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C16H15N5O2S/c1-11(22)18-13-4-2-12(3-5-13)9-17-20-15(23)8-14-10-21-6-7-24-16(21)19-14/h2-7,9-10H,8H2,1H3,(H2,17,18,20,22,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.403 g/mol  logS: -3.96668  SlogP: 1.46607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208258  Sterimol/B1: 2.49676  Sterimol/B2: 3.40725  Sterimol/B3: 3.89075
  Sterimol/B4: 7.00833  Sterimol/L: 20.0023 
 
 Surface and Volume Properties
  Accessible surface: 621.68  Positive charged surface: 399.34  Negative charged surface: 222.34  Volume: 312
  Hydrophobic surface: 437.616  Hydrophilic surface: 184.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.