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NCID-ZINC01624328

 MMsINC code: MMs02271386
Type: Neutral
Formula: C14H12N2O4S
SMILES:   S(Cc1ccc(cc1[N+](=O)[O-])C(O)=O)c1ccc(N)cc1
InChI:   InChI=1/C14H12N2O4S/c15-11-3-5-12(6-4-11)21-8-10-2-1-9(14(17)18)7-13(10)16(19)20/h1-7H,8,15H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -4.65469  SlogP: 3.4339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542743  Sterimol/B1: 2.82495  Sterimol/B2: 3.25106  Sterimol/B3: 4.74872
  Sterimol/B4: 5.69035  Sterimol/L: 17.1927 
 
 Surface and Volume Properties
  Accessible surface: 513.726  Positive charged surface: 256.75  Negative charged surface: 256.976  Volume: 262.375
  Hydrophobic surface: 258.131  Hydrophilic surface: 255.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02271387
NCID-ZINC01624328