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ASINEX-ZINC00144668

 MMsINC code: MMs00082234
Type: Neutral
Formula: C14H16N2O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)C)C2=O)C
InChI:   InChI=1/C14H16N2O2S/c1-8-3-4-10-11(5-8)19-13-12(10)14(18)16(7-15-13)6-9(2)17/h7-8H,3-6H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -3.88949  SlogP: 2.57744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0447472  Sterimol/B1: 3.06574  Sterimol/B2: 3.06745  Sterimol/B3: 3.4068
  Sterimol/B4: 5.71149  Sterimol/L: 15.2327 
 
 Surface and Volume Properties
  Accessible surface: 487.542  Positive charged surface: 314.869  Negative charged surface: 172.673  Volume: 255.75
  Hydrophobic surface: 366.744  Hydrophilic surface: 120.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.