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PUBCHEM-ZINC05564756

 MMsINC code: MMs03308223
Type: Neutral
Formula: C17H14N2O4S
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(OCC)=O)\C(=O)N=C1N
InChI:   InChI=1/C17H14N2O4S/c1-2-22-16(21)11-5-3-10(4-6-11)13-8-7-12(23-13)9-14-15(20)19-17(18)24-14/h3-9H,2H2,1H3,(H2,18,19,20)/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -6.14711  SlogP: 3.0523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0037016  Sterimol/B1: 2.37536  Sterimol/B2: 2.377  Sterimol/B3: 5.52653
  Sterimol/B4: 5.59188  Sterimol/L: 19.1767 
 
 Surface and Volume Properties
  Accessible surface: 591.113  Positive charged surface: 335.864  Negative charged surface: 255.249  Volume: 308.125
  Hydrophobic surface: 355.345  Hydrophilic surface: 235.768
 
 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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Ions/Tautomers related molecules: no related molecules available.