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CHEMBRIDGE-ZINC00703158

 MMsINC code: MMs00641044
Type: Tautomer
Formula: C24H20N2O4S
SMILES:   s1cccc1C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(/O)\c1cc2CC(Oc2cc1)C
InChI:   InChI=1/C24H20N2O4S/c1-14-10-17-11-16(6-7-18(17)30-14)22(27)20-21(19-5-3-9-31-19)26(24(29)23(20)28)13-15-4-2-8-25-12-15/h2-9,11-12,14,21,27H,10,13H2,1H3/b22-20-/t14-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.5 g/mol  logS: -4.74049  SlogP: 4.45027  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104513  Sterimol/B1: 3.51243  Sterimol/B2: 3.86737  Sterimol/B3: 4.15567
  Sterimol/B4: 7.49251  Sterimol/L: 16.0982 
 
 Surface and Volume Properties
  Accessible surface: 614.428  Positive charged surface: 397.306  Negative charged surface: 217.122  Volume: 390.375
  Hydrophobic surface: 446.106  Hydrophilic surface: 168.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00641043
CHEMBRIDGE-ZINC00703158