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PUBCHEM-ZINC03625692

 MMsINC code: MMs03025713
Type: Neutral
Formula: C11H17NOS
SMILES:   s1cc(cc1)C(=O)C(NC(C)(C)C)C
InChI:   InChI=1/C11H17NOS/c1-8(12-11(2,3)4)10(13)9-5-6-14-7-9/h5-8,12H,1-4H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=53.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.329 g/mol  logS: -2.41932  SlogP: 2.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147096  Sterimol/B1: 2.09577  Sterimol/B2: 2.57348  Sterimol/B3: 4.60872
  Sterimol/B4: 5.34173  Sterimol/L: 13.0539 
 
 Surface and Volume Properties
  Accessible surface: 419.888  Positive charged surface: 220.357  Negative charged surface: 199.531  Volume: 216.125
  Hydrophobic surface: 316.197  Hydrophilic surface: 103.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03025714
PUBCHEM-ZINC03625692