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ASINEX-ZINC00284135

 MMsINC code: MMs00108248
Type: Neutral
Formula: C13H19NO3S
SMILES:   s1cc(CC(C)C)c(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C13H19NO3S/c1-5-17-13(16)11-10(6-8(2)3)7-18-12(11)14-9(4)15/h7-8H,5-6H2,1-4H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.365 g/mol  logS: -3.97441  SlogP: 3.08167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104759  Sterimol/B1: 2.52697  Sterimol/B2: 2.86195  Sterimol/B3: 4.65728
  Sterimol/B4: 9.05577  Sterimol/L: 13.7582 
 
 Surface and Volume Properties
  Accessible surface: 510.343  Positive charged surface: 318.184  Negative charged surface: 192.159  Volume: 260.75
  Hydrophobic surface: 375.682  Hydrophilic surface: 134.661
 
 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.