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OTAVA-ZINC05372905

 MMsINC code: MMs02593519
Type: Neutral
Formula: C19H16N2O3S
SMILES:   S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N=C1Nc1ccccc1CC
InChI:   InChI=1/C19H16N2O3S/c1-2-13-5-3-4-6-15(13)20-19-21-17(22)16(25-19)11-12-7-9-14(10-8-12)18(23)24/h3-11H,2H2,1H3,(H,23,24)(H,20,21,22)/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.414 g/mol  logS: -5.65438  SlogP: 4.02957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157241  Sterimol/B1: 2.38768  Sterimol/B2: 2.50021  Sterimol/B3: 3.32986
  Sterimol/B4: 8.44244  Sterimol/L: 18.1271 
 
 Surface and Volume Properties
  Accessible surface: 600.203  Positive charged surface: 319.077  Negative charged surface: 281.126  Volume: 320.875
  Hydrophobic surface: 384.87  Hydrophilic surface: 215.333
 
 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


MMs02593520
OTAVA-ZINC05372905