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OTAVA-ZINC05372891

 MMsINC code: MMs02593511
Type: Neutral
Formula: C19H14N2O5S
SMILES:   S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N=C1Nc1cc(ccc1C)C(O)=O
InChI:   InChI=1/C19H14N2O5S/c1-10-2-5-13(18(25)26)9-14(10)20-19-21-16(22)15(27-19)8-11-3-6-12(7-4-11)17(23)24/h2-9H,1H3,(H,23,24)(H,25,26)(H,20,21,22)/b15-8-

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Potential Energy
Epot(MMFF94)=111.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.396 g/mol  logS: -5.10856  SlogP: 3.47382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00691331  Sterimol/B1: 2.06645  Sterimol/B2: 2.24616  Sterimol/B3: 2.87562
  Sterimol/B4: 8.17172  Sterimol/L: 18.885 
 
 Surface and Volume Properties
  Accessible surface: 608.805  Positive charged surface: 321.988  Negative charged surface: 286.817  Volume: 328
  Hydrophobic surface: 322.385  Hydrophilic surface: 286.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02593512
OTAVA-ZINC05372891