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ENAMINE-ZINC03171365

 MMsINC code: MMs01294323
Type: Ionized
Formula: C15H25N2O2S+
SMILES:   s1cccc1C([NH+]1CCOCC1)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)/p+1/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.443 g/mol  logS: -2.11533  SlogP: 0.9621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158248  Sterimol/B1: 2.73597  Sterimol/B2: 4.53109  Sterimol/B3: 4.53784
  Sterimol/B4: 5.08278  Sterimol/L: 14.163 
 
 Surface and Volume Properties
  Accessible surface: 533.342  Positive charged surface: 368.983  Negative charged surface: 164.359  Volume: 303.75
  Hydrophobic surface: 443.156  Hydrophilic surface: 90.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01294322
ENAMINE-ZINC03171365