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PUBCHEM-ZINC05668697

 MMsINC code: MMs03341018
Type: Neutral
Formula: C18H14N2O5S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(OC)=O)\C(=O)N=C1NC(=O)C
InChI:   InChI=1/C18H14N2O5S/c1-10(21)19-18-20-16(22)15(26-18)9-13-7-8-14(25-13)11-3-5-12(6-4-11)17(23)24-2/h3-9H,1-2H3,(H,19,20,21,22)/b15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.385 g/mol  logS: -6.10858  SlogP: 2.8396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.003641  Sterimol/B1: 2.05619  Sterimol/B2: 2.37652  Sterimol/B3: 2.51193
  Sterimol/B4: 10.1593  Sterimol/L: 18.7827 
 
 Surface and Volume Properties
  Accessible surface: 624.708  Positive charged surface: 360.67  Negative charged surface: 264.038  Volume: 326.125
  Hydrophobic surface: 429.032  Hydrophilic surface: 195.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.