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CHEMBRIDGE-ZINC01148766

MMsINC code: MMs00671975

Type: Tautomer
Formula: C21H16N2O4S
SMILES:   s1cccc1C(=O)C=1C(N(C(=O)C=1O)c1ncccc1)c1ccccc1OC
InChI:   InChI=1/C21H16N2O4S/c1-27-14-8-3-2-7-13(14)18-17(19(24)15-9-6-12-28-15)20(25)21(26)23(18)16-10-4-5-11-22-16/h2-12,18,25H,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=132.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.435 g/mol  logS: -4.59663  SlogP: 4.0301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.231453  Sterimol/B1: 2.04977  Sterimol/B2: 2.54203  Sterimol/B3: 6.44409
  Sterimol/B4: 9.709  Sterimol/L: 14.7123 
 
 Surface and Volume Properties
  Accessible surface: 565.961  Positive charged surface: 335.281  Negative charged surface: 230.68  Volume: 346.5
  Hydrophobic surface: 439.632  Hydrophilic surface: 126.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00671972
CHEMBRIDGE-ZINC01148766