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OTAVA-ZINC05372891

 MMsINC code: MMs02593512
Type: Ionized
Formula: C19H12N2O5S-2
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N=C1Nc1cc(ccc1C)C(=O)[O-]
InChI:   InChI=1/C19H14N2O5S/c1-10-2-5-13(18(25)26)9-14(10)20-19-21-16(22)15(27-19)8-11-3-6-12(7-4-11)17(23)24/h2-9H,1H3,(H,23,24)(H,25,26)(H,20,21,22)/p-2/b15-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.38 g/mol  logS: -5.62946  SlogP: 0.80442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425707  Sterimol/B1: 2.27598  Sterimol/B2: 3.49076  Sterimol/B3: 4.14716
  Sterimol/B4: 8.36776  Sterimol/L: 18.0607 
 
 Surface and Volume Properties
  Accessible surface: 615.795  Positive charged surface: 270.925  Negative charged surface: 344.87  Volume: 329.125
  Hydrophobic surface: 332.271  Hydrophilic surface: 283.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs02593511
OTAVA-ZINC05372891