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PUBCHEM-ZINC06123165

 MMsINC code: MMs03549233
Type: Neutral
Formula: C13H19NO3S
SMILES:   s1c(C)c(CC)c(C(OC)=O)c1NC(=O)C(C)C
InChI:   InChI=1/C13H19NO3S/c1-6-9-8(4)18-12(10(9)13(16)17-5)14-11(15)7(2)3/h7H,6H2,1-5H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.365 g/mol  logS: -3.33369  SlogP: 2.99999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654811  Sterimol/B1: 2.17425  Sterimol/B2: 4.38008  Sterimol/B3: 5.30458
  Sterimol/B4: 6.05892  Sterimol/L: 14.0773 
 
 Surface and Volume Properties
  Accessible surface: 507.33  Positive charged surface: 339.559  Negative charged surface: 167.771  Volume: 261
  Hydrophobic surface: 389.981  Hydrophilic surface: 117.349
 
 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.