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ENAMINE-ZINC03602805

 MMsINC code: MMs01521583
Type: Neutral
Formula: C13H16N2OS2
SMILES:   s1c2c(nc1SCC(=O)NC(CC)C)cccc2
InChI:   InChI=1/C13H16N2OS2/c1-3-9(2)14-12(16)8-17-13-15-10-6-4-5-7-11(10)18-13/h4-7,9H,3,8H2,1-2H3,(H,14,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=34.8755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.416 g/mol  logS: -4.72189  SlogP: 3.3031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374591  Sterimol/B1: 2.35642  Sterimol/B2: 2.43187  Sterimol/B3: 4.62629
  Sterimol/B4: 5.53523  Sterimol/L: 17.0549 
 
 Surface and Volume Properties
  Accessible surface: 522.505  Positive charged surface: 297.018  Negative charged surface: 225.488  Volume: 265.125
  Hydrophobic surface: 370.242  Hydrophilic surface: 152.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.