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PUBCHEM-ZINC06383577

 MMsINC code: MMs03698962
Type: Neutral
Formula: C17H13N4O2S2+
SMILES:   s1cc(nc1NC(=O)C(=O)c1[n+]2ccsc2[nH]c1C)-c1ccccc1
InChI:   InChI=1/C17H12N4O2S2/c1-10-13(21-7-8-24-17(21)18-10)14(22)15(23)20-16-19-12(9-25-16)11-5-3-2-4-6-11/h2-9H,1H3,(H,19,20,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.449 g/mol  logS: -6.02377  SlogP: 3.06822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607417  Sterimol/B1: 2.12708  Sterimol/B2: 3.61573  Sterimol/B3: 4.50425
  Sterimol/B4: 8.23731  Sterimol/L: 18.8105 
 
 Surface and Volume Properties
  Accessible surface: 603.015  Positive charged surface: 309.773  Negative charged surface: 293.243  Volume: 320.375
  Hydrophobic surface: 471.043  Hydrophilic surface: 131.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.