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IFLAB-ZINC05145486

 MMsINC code: MMs02071642
Type: Neutral
Formula: C17H24N2O6S
SMILES:   s1c(C(OCC)=O)c(C)c(C(=O)NC(OCC)=O)c1NC(=O)CCCC
InChI:   InChI=1/C17H24N2O6S/c1-5-8-9-11(20)18-15-12(14(21)19-17(23)25-7-3)10(4)13(26-15)16(22)24-6-2/h5-9H2,1-4H3,(H,18,20)(H,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.453 g/mol  logS: -4.75135  SlogP: 3.24822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056002  Sterimol/B1: 2.4417  Sterimol/B2: 3.19474  Sterimol/B3: 4.27566
  Sterimol/B4: 13.145  Sterimol/L: 18.4431 
 
 Surface and Volume Properties
  Accessible surface: 701.311  Positive charged surface: 473.593  Negative charged surface: 227.719  Volume: 352
  Hydrophobic surface: 483.412  Hydrophilic surface: 217.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.