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PUBCHEM-ZINC05477168

 MMsINC code: MMs03280646
Type: Neutral
Formula: C14H21NO3S
SMILES:   s1c(C)c(CC)c(C(OC)=O)c1NC(=O)CC(C)C
InChI:   InChI=1/C14H21NO3S/c1-6-10-9(4)19-13(12(10)14(17)18-5)15-11(16)7-8(2)3/h8H,6-7H2,1-5H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.392 g/mol  logS: -4.16236  SlogP: 3.39009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589138  Sterimol/B1: 2.11304  Sterimol/B2: 4.41451  Sterimol/B3: 5.14504
  Sterimol/B4: 6.25909  Sterimol/L: 15.3503 
 
 Surface and Volume Properties
  Accessible surface: 538.4  Positive charged surface: 372.309  Negative charged surface: 166.091  Volume: 279.75
  Hydrophobic surface: 420.957  Hydrophilic surface: 117.443
 
 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.