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PUBCHEM-ZINC05829184

 MMsINC code: MMs03404399
Type: Neutral
Formula: C21H18N2O5S
SMILES:   S(CC(OCC)=O)c1cc(O)c2c(cccc2)c1N=Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C21H18N2O5S/c1-2-28-19(25)12-29-18-11-17(24)15-5-3-4-6-16(15)20(18)23-22-14-9-7-13(8-10-14)21(26)27/h3-11,24H,2,12H2,1H3,(H,26,27)/b23-22+

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Potential Energy
Epot(MMFF94)=129.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -6.51979  SlogP: 5.3142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00767365  Sterimol/B1: 2.38016  Sterimol/B2: 2.38941  Sterimol/B3: 5.22712
  Sterimol/B4: 10.6753  Sterimol/L: 17.3233 
 
 Surface and Volume Properties
  Accessible surface: 675.879  Positive charged surface: 388.184  Negative charged surface: 277.738  Volume: 366.25
  Hydrophobic surface: 456.467  Hydrophilic surface: 219.412
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03404400
PUBCHEM-ZINC05829184