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IFLAB-ZINC05145513

 MMsINC code: MMs02071664
Type: Neutral
Formula: C13H19NO3S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)CCCC
InChI:   InChI=1/C13H19NO3S/c1-5-6-7-10(15)14-12-11(13(16)17-4)8(2)9(3)18-12/h5-7H2,1-4H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.365 g/mol  logS: -3.64714  SlogP: 3.28024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267923  Sterimol/B1: 2.76063  Sterimol/B2: 3.35092  Sterimol/B3: 4.95564
  Sterimol/B4: 6.37629  Sterimol/L: 15.5621 
 
 Surface and Volume Properties
  Accessible surface: 526.234  Positive charged surface: 352.549  Negative charged surface: 173.686  Volume: 263
  Hydrophobic surface: 434.558  Hydrophilic surface: 91.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.