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ASINEX-ZINC00148253

 MMsINC code: MMs00082569
Type: Neutral
Formula: C14H19NO6S
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)COC
InChI:   InChI=1/C14H19NO6S/c1-5-20-13(17)10-8(3)11(14(18)21-6-2)22-12(10)15-9(16)7-19-4/h5-7H2,1-4H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.373 g/mol  logS: -3.42589  SlogP: 1.99482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475342  Sterimol/B1: 2.11583  Sterimol/B2: 2.22519  Sterimol/B3: 4.88866
  Sterimol/B4: 11.6947  Sterimol/L: 15.2672 
 
 Surface and Volume Properties
  Accessible surface: 612.563  Positive charged surface: 425.632  Negative charged surface: 186.93  Volume: 298.375
  Hydrophobic surface: 450.701  Hydrophilic surface: 161.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.