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PUBCHEM-ZINC04281086

 MMsINC code: MMs03110374
Type: Neutral
Formula: C20H20N2O4S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C(OC)=O)c1NC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C20H20N2O4S/c1-13(23)22-11-10-15-16(12-22)27-19(18(15)20(25)26-2)21-17(24)9-8-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3,(H,21,24)/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -4.59172  SlogP: 3.35757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018499  Sterimol/B1: 2.10942  Sterimol/B2: 2.47728  Sterimol/B3: 4.09015
  Sterimol/B4: 9.72626  Sterimol/L: 19.6868 
 
 Surface and Volume Properties
  Accessible surface: 655.807  Positive charged surface: 395.214  Negative charged surface: 260.593  Volume: 355.875
  Hydrophobic surface: 543.776  Hydrophilic surface: 112.031
 
 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.