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ASINEX-ZINC00309269

 MMsINC code: MMs00115650
Type: Neutral
Formula: C13H17NO5S
SMILES:   s1c(C(OC)=O)c(C)c(C(OCC)=O)c1NC(=O)CC
InChI:   InChI=1/C13H17NO5S/c1-5-8(15)14-11-9(12(16)19-6-2)7(3)10(20-11)13(17)18-4/h5-6H2,1-4H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.347 g/mol  logS: -3.16517  SlogP: 2.36832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062123  Sterimol/B1: 1.99957  Sterimol/B2: 3.05777  Sterimol/B3: 3.84718
  Sterimol/B4: 10.8647  Sterimol/L: 13.3661 
 
 Surface and Volume Properties
  Accessible surface: 549.538  Positive charged surface: 368.209  Negative charged surface: 181.33  Volume: 271
  Hydrophobic surface: 406.43  Hydrophilic surface: 143.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.