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ENAMINE-ZINC03413715

 MMsINC code: MMs01427566
Type: Neutral
Formula: C13H20N2OS2
SMILES:   s1cc(nc1SCC(=O)NC1CCCCC1C)C
InChI:   InChI=1/C13H20N2OS2/c1-9-5-3-4-6-11(9)15-12(16)8-18-13-14-10(2)7-17-13/h7,9,11H,3-6,8H2,1-2H3,(H,15,16)/t9-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=34.9512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.448 g/mol  logS: -4.03652  SlogP: 3.23852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713331  Sterimol/B1: 3.77599  Sterimol/B2: 3.87235  Sterimol/B3: 4.2675
  Sterimol/B4: 4.62446  Sterimol/L: 16.2021 
 
 Surface and Volume Properties
  Accessible surface: 527.453  Positive charged surface: 325.989  Negative charged surface: 201.464  Volume: 271.375
  Hydrophobic surface: 417.182  Hydrophilic surface: 110.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.