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ENAMINE-ZINC03580142

 MMsINC code: MMs01517148
Type: Neutral
Formula: C16H22N4OS2
SMILES:   s1c(nnc1SCC(=O)NC(CCC)C)NCc1ccccc1
InChI:   InChI=1/C16H22N4OS2/c1-3-7-12(2)18-14(21)11-22-16-20-19-15(23-16)17-10-13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,17,19)(H,18,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=33.0976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.511 g/mol  logS: -6.05457  SlogP: 3.8135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204793  Sterimol/B1: 2.44481  Sterimol/B2: 2.71415  Sterimol/B3: 4.3325
  Sterimol/B4: 7.0979  Sterimol/L: 21.8245 
 
 Surface and Volume Properties
  Accessible surface: 661.325  Positive charged surface: 391.483  Negative charged surface: 269.842  Volume: 335.875
  Hydrophobic surface: 471.125  Hydrophilic surface: 190.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.