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ENAMINE-ZINC03435183

 MMsINC code: MMs01440216
Type: Neutral
Formula: C14H22N2OS2
SMILES:   s1cc(nc1SC(C(=O)NCC1CCCCC1)C)C
InChI:   InChI=1/C14H22N2OS2/c1-10-9-18-14(16-10)19-11(2)13(17)15-8-12-6-4-3-5-7-12/h9,11-12H,3-8H2,1-2H3,(H,15,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=47.3406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.475 g/mol  logS: -4.86519  SlogP: 3.62862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042144  Sterimol/B1: 2.53062  Sterimol/B2: 3.85086  Sterimol/B3: 4.33186
  Sterimol/B4: 4.44628  Sterimol/L: 18.1519 
 
 Surface and Volume Properties
  Accessible surface: 556.584  Positive charged surface: 356.107  Negative charged surface: 200.478  Volume: 288.25
  Hydrophobic surface: 444.688  Hydrophilic surface: 111.896
 
 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.