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ASINEX-ZINC00038890

 MMsINC code: MMs00062307
Type: Neutral
Formula: C13H18N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)CCC
InChI:   InChI=1/C13H18N2O2S/c1-2-5-10(16)15-13-11(12(14)17)8-6-3-4-7-9(8)18-13/h2-7H2,1H3,(H2,14,17)(H,15,16)

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Potential Energy
Epot(MMFF94)=36.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.365 g/mol  logS: -3.61726  SlogP: 2.46434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365418  Sterimol/B1: 2.97211  Sterimol/B2: 3.19803  Sterimol/B3: 3.88223
  Sterimol/B4: 5.91269  Sterimol/L: 15.5761 
 
 Surface and Volume Properties
  Accessible surface: 497.054  Positive charged surface: 351.777  Negative charged surface: 145.278  Volume: 252.25
  Hydrophobic surface: 345.986  Hydrophilic surface: 151.068
 
 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.