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PUBCHEM-ZINC00477516

 MMsINC code: MMs02688560
Type: Neutral
Formula: C10H15NOS
SMILES:   s1cccc1CC(=O)NC(C)(C)C
InChI:   InChI=1/C10H15NOS/c1-10(2,3)11-9(12)7-8-5-4-6-13-8/h4-6H,7H2,1-3H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.302 g/mol  logS: -2.38078  SlogP: 2.20527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13127  Sterimol/B1: 2.14612  Sterimol/B2: 2.94315  Sterimol/B3: 4.52449
  Sterimol/B4: 4.92402  Sterimol/L: 12.9203 
 
 Surface and Volume Properties
  Accessible surface: 417.139  Positive charged surface: 250.16  Negative charged surface: 166.979  Volume: 201.125
  Hydrophobic surface: 338.033  Hydrophilic surface: 79.106
 
 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.