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PUBCHEM-ZINC00570305

 MMsINC code: MMs02706384
Type: Neutral
Formula: C15H21NO5S
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)CCC
InChI:   InChI=1/C15H21NO5S/c1-5-8-10(17)16-13-11(14(18)20-6-2)9(4)12(22-13)15(19)21-7-3/h5-8H2,1-4H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.401 g/mol  logS: -4.0076  SlogP: 3.14852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485907  Sterimol/B1: 2.55612  Sterimol/B2: 3.27965  Sterimol/B3: 3.72682
  Sterimol/B4: 11.2339  Sterimol/L: 15.5959 
 
 Surface and Volume Properties
  Accessible surface: 613.753  Positive charged surface: 410.646  Negative charged surface: 203.107  Volume: 307
  Hydrophobic surface: 450.724  Hydrophilic surface: 163.029
 
 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.