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CHEMBRIDGE-ZINC00620393

 MMsINC code: MMs00636112
Type: Neutral
Formula: C11H17NOS
SMILES:   s1cccc1CC(=O)NC(CC)(C)C
InChI:   InChI=1/C11H17NOS/c1-4-11(2,3)12-10(13)8-9-6-5-7-14-9/h5-7H,4,8H2,1-3H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.329 g/mol  logS: -2.58255  SlogP: 2.59537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107438  Sterimol/B1: 3.16579  Sterimol/B2: 3.48747  Sterimol/B3: 3.73085
  Sterimol/B4: 3.95058  Sterimol/L: 14.1622 
 
 Surface and Volume Properties
  Accessible surface: 434.984  Positive charged surface: 264.388  Negative charged surface: 170.597  Volume: 216
  Hydrophobic surface: 357.916  Hydrophilic surface: 77.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.