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ASINEX-ZINC00043478

 MMsINC code: MMs00063226
Type: Neutral
Formula: C12H13NO2S
SMILES:   S1CCOC(C)=C1C(=O)Nc1ccccc1
InChI:   InChI=1/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.307 g/mol  logS: -3.39283  SlogP: 2.62  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500028  Sterimol/B1: 2.16631  Sterimol/B2: 2.22962  Sterimol/B3: 3.79054
  Sterimol/B4: 6.0007  Sterimol/L: 14.3692 
 
 Surface and Volume Properties
  Accessible surface: 440.475  Positive charged surface: 278.186  Negative charged surface: 162.289  Volume: 220.375
  Hydrophobic surface: 373.141  Hydrophilic surface: 67.334
 
 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.