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PUBCHEM-ZINC01940314

 MMsINC code: MMs02833254
Type: Neutral
Formula: C16H23NO5S
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)CCCC
InChI:   InChI=1/C16H23NO5S/c1-5-8-9-11(18)17-14-12(15(19)21-6-2)10(4)13(23-14)16(20)22-7-3/h5-9H2,1-4H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.428 g/mol  logS: -4.52282  SlogP: 3.53862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431363  Sterimol/B1: 3.17039  Sterimol/B2: 3.84047  Sterimol/B3: 4.06659
  Sterimol/B4: 10.9198  Sterimol/L: 16.2726 
 
 Surface and Volume Properties
  Accessible surface: 647.043  Positive charged surface: 439.59  Negative charged surface: 207.453  Volume: 326.5
  Hydrophobic surface: 483.65  Hydrophilic surface: 163.393
 
 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.