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CHEMBRIDGE-ZINC04658789

 MMsINC code: MMs00775065
Type: Ionized
Formula: C17H11N2O3S-
SMILES:   S\1\C(=C/c2cc(ccc2)C(=O)[O-])\C(=O)N/C/1=N\c1ccccc1
InChI:   InChI=1/C17H12N2O3S/c20-15-14(10-11-5-4-6-12(9-11)16(21)22)23-17(19-15)18-13-7-2-1-3-8-13/h1-10H,(H,21,22)(H,18,19,20)/p-1/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.352 g/mol  logS: -5.23914  SlogP: 1.9417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769342  Sterimol/B1: 2.66037  Sterimol/B2: 4.05592  Sterimol/B3: 5.05298
  Sterimol/B4: 5.221  Sterimol/L: 15.5791 
 
 Surface and Volume Properties
  Accessible surface: 549.899  Positive charged surface: 258.295  Negative charged surface: 291.605  Volume: 288.125
  Hydrophobic surface: 348.551  Hydrophilic surface: 201.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00775064
CHEMBRIDGE-ZINC04658789