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ASINEX-ZINC00297867

 MMsINC code: MMs00112660
Type: Neutral
Formula: C12H16N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)CC
InChI:   InChI=1/C12H16N2O2S/c1-2-9(15)14-12-10(11(13)16)7-5-3-4-6-8(7)17-12/h2-6H2,1H3,(H2,13,16)(H,14,15)

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Potential Energy
Epot(MMFF94)=36.6801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.338 g/mol  logS: -3.10204  SlogP: 2.07424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466377  Sterimol/B1: 2.9354  Sterimol/B2: 3.15162  Sterimol/B3: 3.23558
  Sterimol/B4: 6.57994  Sterimol/L: 14.4508 
 
 Surface and Volume Properties
  Accessible surface: 466.836  Positive charged surface: 326.263  Negative charged surface: 140.573  Volume: 234.375
  Hydrophobic surface: 315.332  Hydrophilic surface: 151.504
 
 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.