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CHEMDIV-ZINC00427782

MMsINC code: MMs00852424

Type: Neutral
Formula: C14H18N2O5S
SMILES:   S(=O)(=O)(NCCC1=Cc2c(NC1=O)c(OC)ccc2OC)C
InChI:   InChI=1/C14H18N2O5S/c1-20-11-4-5-12(21-2)13-10(11)8-9(14(17)16-13)6-7-15-22(3,18)19/h4-5,8,15H,6-7H2,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.3842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.373 g/mol  logS: -2.01592  SlogP: 0.9786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662754  Sterimol/B1: 2.48565  Sterimol/B2: 3.47087  Sterimol/B3: 3.97729
  Sterimol/B4: 9.07917  Sterimol/L: 15.6592 
 
 Surface and Volume Properties
  Accessible surface: 559.885  Positive charged surface: 381.332  Negative charged surface: 178.553  Volume: 285.375
  Hydrophobic surface: 397.177  Hydrophilic surface: 162.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.