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OTAVA-ZINC05376847

 MMsINC code: MMs02596064
Type: Neutral
Formula: C19H16N2O3S
SMILES:   S\1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N/C/1=N/c1cc(ccc1C)C
InChI:   InChI=1/C19H16N2O3S/c1-11-3-4-12(2)15(9-11)20-19-21-17(22)16(25-19)10-13-5-7-14(8-6-13)18(23)24/h3-10H,1-2H3,(H,23,24)(H,20,21,22)/b16-10-

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Potential Energy
Epot(MMFF94)=73.7303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.414 g/mol  logS: -5.61308  SlogP: 3.89324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116502  Sterimol/B1: 2.35848  Sterimol/B2: 2.46598  Sterimol/B3: 6.16629
  Sterimol/B4: 9.46439  Sterimol/L: 15.1041 
 
 Surface and Volume Properties
  Accessible surface: 602.695  Positive charged surface: 339.914  Negative charged surface: 262.781  Volume: 322.625
  Hydrophobic surface: 405.233  Hydrophilic surface: 197.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02596065
OTAVA-ZINC05376847