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ENAMINE-ZINC00228181

 MMsINC code: MMs01227126
Type: Neutral
Formula: C12H16N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C)C
InChI:   InChI=1/C12H16N2O2S/c1-6-3-4-8-9(5-6)17-12(14-7(2)15)10(8)11(13)16/h6H,3-5H2,1-2H3,(H2,13,16)(H,14,15)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=41.2251 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: 0.0468578  Sterimol/B1: 2.85702  Sterimol/B2: 3.10217  Sterimol/B3: 3.3141
  Sterimol/B4: 6.23014  Sterimol/L: 14.0718 
 
 Surface and Volume Properties
  Accessible surface: 469.126  Positive charged surface: 311.828  Negative charged surface: 157.298  Volume: 233.625
  Hydrophobic surface: 305.989  Hydrophilic surface: 163.137
 
 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.