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IBS-ZINC00548676

 MMsINC code: MMs01753380
Type: Neutral
Formula: C19H13N3O2S
SMILES:   s1c(ccc1[N+](=O)[O-])-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H13N3O2S/c23-22(24)16-12-11-15(25-16)19-20-17(13-7-3-1-4-8-13)18(21-19)14-9-5-2-6-10-14/h1-12H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.398 g/mol  logS: -8.18916  SlogP: 5.3804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349752  Sterimol/B1: 2.74076  Sterimol/B2: 2.85742  Sterimol/B3: 3.32422
  Sterimol/B4: 9.43951  Sterimol/L: 15.9476 
 
 Surface and Volume Properties
  Accessible surface: 585.099  Positive charged surface: 270.34  Negative charged surface: 314.759  Volume: 313.25
  Hydrophobic surface: 476.261  Hydrophilic surface: 108.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.