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ASINEX-ZINC00149499

 MMsINC code: MMs00082757
Type: Neutral
Formula: C15H21NO6S
SMILES:   s1c(C(OC(C)C)=O)c(C)c(C(OCC)=O)c1NC(=O)COC
InChI:   InChI=1/C15H21NO6S/c1-6-21-14(18)11-9(4)12(15(19)22-8(2)3)23-13(11)16-10(17)7-20-5/h8H,6-7H2,1-5H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.4 g/mol  logS: -3.7531  SlogP: 2.38332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575609  Sterimol/B1: 2.20035  Sterimol/B2: 2.59894  Sterimol/B3: 4.85517
  Sterimol/B4: 11.7195  Sterimol/L: 15.202 
 
 Surface and Volume Properties
  Accessible surface: 636.12  Positive charged surface: 433.915  Negative charged surface: 202.206  Volume: 316.75
  Hydrophobic surface: 466.824  Hydrophilic surface: 169.296
 
 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.