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IBS-ZINC05215442

 MMsINC code: MMs01931731
Type: Neutral
Formula: C21H18N2O5S
SMILES:   S(Oc1ccccc1\C=N\Nc1ccc(cc1)C(O)=O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C21H18N2O5S/c1-15-6-12-19(13-7-15)29(26,27)28-20-5-3-2-4-17(20)14-22-23-18-10-8-16(9-11-18)21(24)25/h2-14,23H,1H3,(H,24,25)/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -5.54756  SlogP: 3.90692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988883  Sterimol/B1: 2.42356  Sterimol/B2: 2.67255  Sterimol/B3: 5.00975
  Sterimol/B4: 9.18137  Sterimol/L: 16.1598 
 
 Surface and Volume Properties
  Accessible surface: 610.988  Positive charged surface: 323.47  Negative charged surface: 287.518  Volume: 363
  Hydrophobic surface: 427.479  Hydrophilic surface: 183.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01931732
IBS-ZINC05215442