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IBS-ZINC05345484

 MMsINC code: MMs01941255
Type: Ionized
Formula: C18H11N2O6S-
SMILES:   S1\C(=C/c2ccc(cc2)C(=O)Nc2ccc(O)cc2C(=O)[O-])\C(=O)NC1=O
InChI:   InChI=1/C18H12N2O6S/c21-11-5-6-13(12(8-11)17(24)25)19-15(22)10-3-1-9(2-4-10)7-14-16(23)20-18(26)27-14/h1-8,21H,(H,19,22)(H,24,25)(H,20,23,26)/p-1/b14-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.36 g/mol  logS: -4.92855  SlogP: 1.3319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469109  Sterimol/B1: 2.52772  Sterimol/B2: 3.4039  Sterimol/B3: 4.88457
  Sterimol/B4: 7.0466  Sterimol/L: 18.6863 
 
 Surface and Volume Properties
  Accessible surface: 589.237  Positive charged surface: 276.982  Negative charged surface: 312.255  Volume: 317.875
  Hydrophobic surface: 262.382  Hydrophilic surface: 326.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01941254
IBS-ZINC05345484