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NCID-ZINC01655653

 MMsINC code: MMs02294238
Type: Neutral
Formula: C12H19NO2S
SMILES:   S(C(=O)C#CC)CCNC(=O)CC(C)(C)C
InChI:   InChI=1/C12H19NO2S/c1-5-6-11(15)16-8-7-13-10(14)9-12(2,3)4/h7-9H2,1-4H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=35.5405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.355 g/mol  logS: -4.14614  SlogP: 1.82191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333451  Sterimol/B1: 2.57952  Sterimol/B2: 3.6239  Sterimol/B3: 3.62436
  Sterimol/B4: 4.05107  Sterimol/L: 18.4054 
 
 Surface and Volume Properties
  Accessible surface: 523.333  Positive charged surface: 317.097  Negative charged surface: 206.237  Volume: 247.375
  Hydrophobic surface: 339.054  Hydrophilic surface: 184.279
 
 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.