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IBS-ZINC05024551

 MMsINC code: MMs01912501
Type: Neutral
Formula: C19H16N2O4S
SMILES:   S\1\C(=C\c2ccccc2O)\C(=O)N(CC)/C/1=N\c1cc(ccc1)C(O)=O
InChI:   InChI=1/C19H16N2O4S/c1-2-21-17(23)16(11-12-6-3-4-9-15(12)22)26-19(21)20-14-8-5-7-13(10-14)18(24)25/h3-11,22H,2H2,1H3,(H,24,25)/b16-11-,20-19+

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Potential Energy
Epot(MMFF94)=113.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.413 g/mol  logS: -4.83796  SlogP: 3.7143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753521  Sterimol/B1: 2.44856  Sterimol/B2: 3.15691  Sterimol/B3: 5.59179
  Sterimol/B4: 6.21233  Sterimol/L: 18.0549 
 
 Surface and Volume Properties
  Accessible surface: 579.994  Positive charged surface: 308.46  Negative charged surface: 271.533  Volume: 327.25
  Hydrophobic surface: 348.095  Hydrophilic surface: 231.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01912502
IBS-ZINC05024551