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ENAMINE-ZINC03171363

 MMsINC code: MMs01294320
Type: Neutral
Formula: C15H24N2O2S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)C(C)(C)C
InChI:   InChI=1/C15H24N2O2S/c1-15(2,3)14(18)16-11-12(13-5-4-10-20-13)17-6-8-19-9-7-17/h4-5,10,12H,6-9,11H2,1-3H3,(H,16,18)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=72.9041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.435 g/mol  logS: -2.13972  SlogP: 2.3792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213264  Sterimol/B1: 3.39337  Sterimol/B2: 4.16659  Sterimol/B3: 5.41726
  Sterimol/B4: 6.52625  Sterimol/L: 12.6323 
 
 Surface and Volume Properties
  Accessible surface: 518.727  Positive charged surface: 364.23  Negative charged surface: 154.497  Volume: 296.875
  Hydrophobic surface: 431.714  Hydrophilic surface: 87.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01294321
ENAMINE-ZINC03171363