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PUBCHEM-ZINC00330683

 MMsINC code: MMs02656533
Type: Neutral
Formula: C15H18N2OS
SMILES:   s1c(C=O)c(nc1N(C)c1ccccc1)C(C)(C)C
InChI:   InChI=1/C15H18N2OS/c1-15(2,3)13-12(10-18)19-14(16-13)17(4)11-8-6-5-7-9-11/h5-10H,1-4H3

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Potential Energy
Epot(MMFF94)=77.0822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -3.68525  SlogP: 4.021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104386  Sterimol/B1: 2.42954  Sterimol/B2: 4.7499  Sterimol/B3: 4.91225
  Sterimol/B4: 5.11798  Sterimol/L: 14.2289 
 
 Surface and Volume Properties
  Accessible surface: 504.66  Positive charged surface: 312.855  Negative charged surface: 191.806  Volume: 272
  Hydrophobic surface: 391.536  Hydrophilic surface: 113.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.