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PUBCHEM-ZINC05964778

 MMsINC code: MMs03465155
Type: Neutral
Formula: C17H20N2O5S
SMILES:   S(C=1N(COCCOC(=O)CC)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C17H20N2O5S/c1-3-14(20)24-10-9-23-11-19-16(12(2)15(21)18-17(19)22)25-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3,(H,18,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.422 g/mol  logS: -3.95995  SlogP: 2.4893  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.222748  Sterimol/B1: 3.49965  Sterimol/B2: 4.84141  Sterimol/B3: 5.96317
  Sterimol/B4: 7.101  Sterimol/L: 15.8063 
 
 Surface and Volume Properties
  Accessible surface: 620.248  Positive charged surface: 386.495  Negative charged surface: 233.753  Volume: 330.5
  Hydrophobic surface: 423.139  Hydrophilic surface: 197.109
 
 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.