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MAYBRIDGE-ZINC00139924

 MMsINC code: MMs02139240
Type: Neutral
Formula: C11H15NOS
SMILES:   S(C(C)(C)C)c1ccccc1\C=N\O
InChI:   InChI=1/C11H15NOS/c1-11(2,3)14-10-7-5-4-6-9(10)8-12-13/h4-8,13H,1-3H3/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.313 g/mol  logS: -3.20924  SlogP: 3.3853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117212  Sterimol/B1: 2.34165  Sterimol/B2: 4.18186  Sterimol/B3: 4.85887
  Sterimol/B4: 6.65088  Sterimol/L: 11.2687 
 
 Surface and Volume Properties
  Accessible surface: 415.699  Positive charged surface: 263.602  Negative charged surface: 152.098  Volume: 209.75
  Hydrophobic surface: 264.341  Hydrophilic surface: 151.358
 
 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.