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ENAMINE-ZINC06552415

 MMsINC code: MMs01672207
Type: Tautomer
Formula: C18H13NO5S
SMILES:   S\1\C(=C/c2ccc(cc2)C(OC)=O)\C(=O)N/C/1=C\C(=O)c1occc1
InChI:   InChI=1/C18H13NO5S/c1-23-18(22)12-6-4-11(5-7-12)9-15-17(21)19-16(25-15)10-13(20)14-3-2-8-24-14/h2-10H,1H3,(H,19,21)/b15-9-,16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.37 g/mol  logS: -5.50727  SlogP: 2.9944  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00978802  Sterimol/B1: 2.27547  Sterimol/B2: 2.42534  Sterimol/B3: 2.91358
  Sterimol/B4: 10.0015  Sterimol/L: 17.6703 
 
 Surface and Volume Properties
  Accessible surface: 602.032  Positive charged surface: 336.432  Negative charged surface: 265.6  Volume: 309.875
  Hydrophobic surface: 428.935  Hydrophilic surface: 173.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01672206
ENAMINE-ZINC06552415