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APOLLO-ZINC02170095

 MMsINC code: MMs00051040
Type: Neutral
Formula: C11H11NO3S
SMILES:   S(=O)(=O)(\C(=C\OCC)\C#N)c1ccccc1
InChI:   InChI=1/C11H11NO3S/c1-2-15-9-11(8-12)16(13,14)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3/b11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.279 g/mol  logS: -2.58913  SlogP: 1.86178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104893  Sterimol/B1: 2.48801  Sterimol/B2: 3.98988  Sterimol/B3: 4.83378
  Sterimol/B4: 5.21983  Sterimol/L: 13.853 
 
 Surface and Volume Properties
  Accessible surface: 454.946  Positive charged surface: 235.847  Negative charged surface: 219.099  Volume: 215
  Hydrophobic surface: 307.96  Hydrophilic surface: 146.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.