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CHEMBRIDGE-ZINC02997446

 MMsINC code: MMs00748569
Type: Neutral
Formula: C15H21NO5S
SMILES:   s1c(C(OC)=O)c(C)c(C(OCC)=O)c1NC(=O)CCCC
InChI:   InChI=1/C15H21NO5S/c1-5-7-8-10(17)16-13-11(14(18)21-6-2)9(3)12(22-13)15(19)20-4/h5-8H2,1-4H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.401 g/mol  logS: -4.19561  SlogP: 3.14852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415207  Sterimol/B1: 3.0201  Sterimol/B2: 3.89006  Sterimol/B3: 6.18934
  Sterimol/B4: 8.78913  Sterimol/L: 15.6676 
 
 Surface and Volume Properties
  Accessible surface: 612.133  Positive charged surface: 422.763  Negative charged surface: 189.369  Volume: 306.75
  Hydrophobic surface: 466.397  Hydrophilic surface: 145.736
 
 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.