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IFLAB-ZINC04072008

 MMsINC code: MMs02012668
Type: Neutral
Formula: C14H18N2O2S
SMILES:   s1c2c(CC(CC2)C)c(C(=O)N)c1NC(=O)C1CC1
InChI:   InChI=1/C14H18N2O2S/c1-7-2-5-10-9(6-7)11(12(15)17)14(19-10)16-13(18)8-3-4-8/h7-8H,2-6H2,1H3,(H2,15,17)(H,16,18)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=51.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.376 g/mol  logS: -3.71699  SlogP: 2.32024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469696  Sterimol/B1: 2.86134  Sterimol/B2: 3.43137  Sterimol/B3: 4.70065
  Sterimol/B4: 5.06167  Sterimol/L: 15.6067 
 
 Surface and Volume Properties
  Accessible surface: 507.568  Positive charged surface: 340.506  Negative charged surface: 167.062  Volume: 262.625
  Hydrophobic surface: 319.458  Hydrophilic surface: 188.11
 
 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.