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IBS-ZINC02218487

 MMsINC code: MMs01806380
Type: Neutral
Formula: C19H16N2O3S
SMILES:   S\1\C(=C/c2ccc(cc2)C)\C(=O)N(C)/C/1=N\c1cc(ccc1)C(O)=O
InChI:   InChI=1/C19H16N2O3S/c1-12-6-8-13(9-7-12)10-16-17(22)21(2)19(25-16)20-15-5-3-4-14(11-15)18(23)24/h3-11H,1-2H3,(H,23,24)/b16-10-,20-19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.414 g/mol  logS: -5.34662  SlogP: 3.92702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495034  Sterimol/B1: 2.25303  Sterimol/B2: 3.0768  Sterimol/B3: 4.04586
  Sterimol/B4: 9.85435  Sterimol/L: 15.452 
 
 Surface and Volume Properties
  Accessible surface: 608.117  Positive charged surface: 361.402  Negative charged surface: 246.715  Volume: 323.75
  Hydrophobic surface: 447.859  Hydrophilic surface: 160.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01806381
IBS-ZINC02218487