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ENAMINE-ZINC02636625

 MMsINC code: MMs01266060
Type: Neutral
Formula: C12H14N2OS2
SMILES:   s1c2c(nc1SCC(=O)NC(C)C)cccc2
InChI:   InChI=1/C12H14N2OS2/c1-8(2)13-11(15)7-16-12-14-9-5-3-4-6-10(9)17-12/h3-6,8H,7H2,1-2H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=34.8567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.389 g/mol  logS: -4.52012  SlogP: 2.913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234249  Sterimol/B1: 2.23554  Sterimol/B2: 3.15489  Sterimol/B3: 4.21429
  Sterimol/B4: 4.67798  Sterimol/L: 16.9925 
 
 Surface and Volume Properties
  Accessible surface: 499.349  Positive charged surface: 280.707  Negative charged surface: 218.641  Volume: 246.375
  Hydrophobic surface: 340.405  Hydrophilic surface: 158.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.