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IFLAB-ZINC01518447

 MMsINC code: MMs01985101
Type: Neutral
Formula: C12H16N2O2S
SMILES:   s1c2c(CC(CC2)C)c(C(=O)N)c1NC(=O)C
InChI:   InChI=1/C12H16N2O2S/c1-6-3-4-9-8(5-6)10(11(13)16)12(17-9)14-7(2)15/h6H,3-5H2,1-2H3,(H2,13,16)(H,14,15)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=41.3377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.338 g/mol  logS: -3.41549  SlogP: 1.93014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475687  Sterimol/B1: 2.88874  Sterimol/B2: 3.33001  Sterimol/B3: 4.46956
  Sterimol/B4: 5.23512  Sterimol/L: 14.181 
 
 Surface and Volume Properties
  Accessible surface: 464.902  Positive charged surface: 309.149  Negative charged surface: 155.753  Volume: 234.75
  Hydrophobic surface: 304.092  Hydrophilic surface: 160.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.