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PUBCHEM-ZINC06580921

 MMsINC code: MMs03807358
Type: Neutral
Formula: C20H20N2O4S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C20H20N2O4S/c23-11-12-26-14-22-19(27-16-9-5-2-6-10-16)17(18(24)21-20(22)25)13-15-7-3-1-4-8-15/h1-10,23H,11-14H2,(H,21,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -4.96212  SlogP: 2.75117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324776  Sterimol/B1: 3.13382  Sterimol/B2: 3.65164  Sterimol/B3: 6.80549
  Sterimol/B4: 7.72466  Sterimol/L: 14.8743 
 
 Surface and Volume Properties
  Accessible surface: 617.205  Positive charged surface: 378.544  Negative charged surface: 238.661  Volume: 354.5
  Hydrophobic surface: 447.21  Hydrophilic surface: 169.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.