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PUBCHEM-ZINC00474841

 MMsINC code: MMs02688228
Type: Neutral
Formula: C13H19NO3S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)CC(C)C
InChI:   InChI=1/C13H19NO3S/c1-7(2)6-10(15)14-12-11(13(16)17-5)8(3)9(4)18-12/h7H,6H2,1-5H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.365 g/mol  logS: -3.64714  SlogP: 3.13614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407574  Sterimol/B1: 3.1045  Sterimol/B2: 3.10481  Sterimol/B3: 5.10623
  Sterimol/B4: 6.42078  Sterimol/L: 14.2744 
 
 Surface and Volume Properties
  Accessible surface: 523.192  Positive charged surface: 346.852  Negative charged surface: 176.34  Volume: 260.75
  Hydrophobic surface: 420.188  Hydrophilic surface: 103.004
 
 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.