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OTAVA-ZINC05376838

 MMsINC code: MMs02596058
Type: Neutral
Formula: C19H16N2O3S
SMILES:   S\1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N/C/1=N/c1cccc(C)c1C
InChI:   InChI=1/C19H16N2O3S/c1-11-4-3-5-15(12(11)2)20-19-21-17(22)16(25-19)10-13-6-8-14(9-7-13)18(23)24/h3-10H,1-2H3,(H,23,24)(H,20,21,22)/b16-10-

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Potential Energy
Epot(MMFF94)=81.501 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: 0.0689048  Sterimol/B1: 2.91981  Sterimol/B2: 3.81585  Sterimol/B3: 4.91221
  Sterimol/B4: 8.68846  Sterimol/L: 15.4006 
 
 Surface and Volume Properties
  Accessible surface: 596.972  Positive charged surface: 334.077  Negative charged surface: 262.896  Volume: 320.375
  Hydrophobic surface: 395.047  Hydrophilic surface: 201.925
 
 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


MMs02596059
OTAVA-ZINC05376838