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ASINEX-ZINC00801472

 MMsINC code: MMs00170384
Type: Neutral
Formula: C15H22N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(C)(C)C)C
InChI:   InChI=1/C15H22N2O2S/c1-8-5-6-9-10(7-8)20-13(11(9)12(16)18)17-14(19)15(2,3)4/h8H,5-7H2,1-4H3,(H2,16,18)(H,17,19)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=54.3367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.419 g/mol  logS: -4.0208  SlogP: 2.95634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584448  Sterimol/B1: 2.62135  Sterimol/B2: 3.36292  Sterimol/B3: 3.86523
  Sterimol/B4: 6.86189  Sterimol/L: 15.4301 
 
 Surface and Volume Properties
  Accessible surface: 532.506  Positive charged surface: 363.305  Negative charged surface: 169.201  Volume: 287
  Hydrophobic surface: 351.932  Hydrophilic surface: 180.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.