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ASINEX-ZINC02030575

 MMsINC code: MMs00261019
Type: Neutral
Formula: C13H17NOS
SMILES:   S(CC(=O)C12CC3CC(C1)CC(C2)C3)C#N
InChI:   InChI=1/C13H17NOS/c14-8-16-7-12(15)13-4-9-1-10(5-13)3-11(2-9)6-13/h9-11H,1-7H2/t9-,10+,11-,13-

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Potential Energy
Epot(MMFF94)=43.9419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.351 g/mol  logS: -4.74497  SlogP: 2.98618  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232846  Sterimol/B1: 2.37513  Sterimol/B2: 3.75281  Sterimol/B3: 4.32225
  Sterimol/B4: 4.87352  Sterimol/L: 13.1693 
 
 Surface and Volume Properties
  Accessible surface: 427.831  Positive charged surface: 278.821  Negative charged surface: 149.01  Volume: 227.75
  Hydrophobic surface: 277.557  Hydrophilic surface: 150.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.