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ENAMINE-ZINC02625204

 MMsINC code: MMs01258230
Type: Neutral
Formula: C14H18N2OS2
SMILES:   s1c2c(nc1SCC(=O)NCCC(C)C)cccc2
InChI:   InChI=1/C14H18N2OS2/c1-10(2)7-8-15-13(17)9-18-14-16-11-5-3-4-6-12(11)19-14/h3-6,10H,7-9H2,1-2H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=38.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.443 g/mol  logS: -5.42512  SlogP: 3.5507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148021  Sterimol/B1: 2.40346  Sterimol/B2: 3.17247  Sterimol/B3: 3.65951
  Sterimol/B4: 4.95251  Sterimol/L: 19.5082 
 
 Surface and Volume Properties
  Accessible surface: 558.761  Positive charged surface: 329.686  Negative charged surface: 229.074  Volume: 281.625
  Hydrophobic surface: 393.887  Hydrophilic surface: 164.874
 
 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.