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ENAMINE-ZINC05704370

 MMsINC code: MMs01636485
Type: Neutral
Formula: C13H20N2O2S
SMILES:   s1cccc1CN(C(=O)C(NC(=O)C)C(C)C)C
InChI:   InChI=1/C13H20N2O2S/c1-9(2)12(14-10(3)16)13(17)15(4)8-11-6-5-7-18-11/h5-7,9,12H,8H2,1-4H3,(H,14,16)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=54.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.381 g/mol  logS: -2.14237  SlogP: 2.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168471  Sterimol/B1: 2.36849  Sterimol/B2: 3.37762  Sterimol/B3: 5.51066
  Sterimol/B4: 5.90316  Sterimol/L: 14.6568 
 
 Surface and Volume Properties
  Accessible surface: 489.058  Positive charged surface: 301.704  Negative charged surface: 187.354  Volume: 263.875
  Hydrophobic surface: 380.817  Hydrophilic surface: 108.241
 
 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: no related molecules available.