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PUBCHEM-ZINC05974890

 MMsINC code: MMs03470593
Type: Neutral
Formula: C18H12N4O2S
SMILES:   s1c(ccc1[N+](=O)[O-])\C=N\c1ccc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H12N4O2S/c23-22(24)17-10-9-14(25-17)11-19-13-7-5-12(6-8-13)18-20-15-3-1-2-4-16(15)21-18/h1-11H,(H,20,21)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.386 g/mol  logS: -7.32314  SlogP: 4.9502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00891125  Sterimol/B1: 2.88276  Sterimol/B2: 2.96999  Sterimol/B3: 3.17913
  Sterimol/B4: 4.74731  Sterimol/L: 21.2015 
 
 Surface and Volume Properties
  Accessible surface: 605.736  Positive charged surface: 272.63  Negative charged surface: 333.105  Volume: 308.375
  Hydrophobic surface: 466.136  Hydrophilic surface: 139.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.