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ASINEX-ZINC04900897

 MMsINC code: MMs00398973
Type: Neutral
Formula: C12H17NO3S
SMILES:   s1cccc1C(OC(C(=O)NC(C)(C)C)C)=O
InChI:   InChI=1/C12H17NO3S/c1-8(10(14)13-12(2,3)4)16-11(15)9-6-5-7-17-9/h5-8H,1-4H3,(H,13,14)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -3.05469  SlogP: 2.2081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737457  Sterimol/B1: 2.13942  Sterimol/B2: 2.54764  Sterimol/B3: 4.41786
  Sterimol/B4: 5.91168  Sterimol/L: 15.515 
 
 Surface and Volume Properties
  Accessible surface: 495.384  Positive charged surface: 274.279  Negative charged surface: 221.106  Volume: 245.125
  Hydrophobic surface: 363.051  Hydrophilic surface: 132.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.