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ASINEX-ZINC00038517

 MMsINC code: MMs00062174
Type: Neutral
Formula: C16H22N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)C1CCCCC1
InChI:   InChI=1/C16H22N2O2S/c17-14(19)13-11-8-4-5-9-12(11)21-16(13)18-15(20)10-6-2-1-3-7-10/h10H,1-9H2,(H2,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=43.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.43 g/mol  logS: -4.74743  SlogP: 3.24454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476802  Sterimol/B1: 2.61904  Sterimol/B2: 3.88336  Sterimol/B3: 4.16112
  Sterimol/B4: 5.48885  Sterimol/L: 16.2076 
 
 Surface and Volume Properties
  Accessible surface: 541.766  Positive charged surface: 395.074  Negative charged surface: 146.692  Volume: 293.5
  Hydrophobic surface: 423.309  Hydrophilic surface: 118.457
 
 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.