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ASINEX-ZINC00191264

 MMsINC code: MMs00088818
Type: Neutral
Formula: C13H18N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)C(C)C
InChI:   InChI=1/C13H18N2O2S/c1-7(2)12(17)15-13-10(11(14)16)8-5-3-4-6-9(8)18-13/h7H,3-6H2,1-2H3,(H2,14,16)(H,15,17)

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Potential Energy
Epot(MMFF94)=40.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.365 g/mol  logS: -3.30381  SlogP: 2.32024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575159  Sterimol/B1: 2.74965  Sterimol/B2: 2.87741  Sterimol/B3: 3.75617
  Sterimol/B4: 6.76466  Sterimol/L: 14.3583 
 
 Surface and Volume Properties
  Accessible surface: 488.192  Positive charged surface: 336.785  Negative charged surface: 151.407  Volume: 251.125
  Hydrophobic surface: 329.987  Hydrophilic surface: 158.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.