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PUBCHEM-ZINC03870407

 MMsINC code: MMs03079573
Type: Neutral
Formula: C13H17NO5S
SMILES:   S1C2N(C(=O)C2C(OC(=O)C)C)C(=C1)C(OCCC)=O
InChI:   InChI=1/C13H17NO5S/c1-4-5-18-13(17)9-6-20-12-10(11(16)14(9)12)7(2)19-8(3)15/h6-7,10,12H,4-5H2,1-3H3/t7-,10-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.347 g/mol  logS: -2.6019  SlogP: 1.2639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980088  Sterimol/B1: 3.17832  Sterimol/B2: 4.26057  Sterimol/B3: 5.03634
  Sterimol/B4: 5.10503  Sterimol/L: 14.7132 
 
 Surface and Volume Properties
  Accessible surface: 508.437  Positive charged surface: 277.706  Negative charged surface: 192.301  Volume: 267
  Hydrophobic surface: 324.594  Hydrophilic surface: 183.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.