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ENAMINE-ZINC06602311

 MMsINC code: MMs01683467
Type: Neutral
Formula: C17H16N2OS2
SMILES:   s1c2ncnc(SCC3OCCC3)c2cc1-c1ccccc1
InChI:   InChI=1/C17H16N2OS2/c1-2-5-12(6-3-1)15-9-14-16(18-11-19-17(14)22-15)21-10-13-7-4-8-20-13/h1-3,5-6,9,11,13H,4,7-8,10H2/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=62.5163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -6.97553  SlogP: 4.6294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157995  Sterimol/B1: 3.01557  Sterimol/B2: 3.02849  Sterimol/B3: 3.24546
  Sterimol/B4: 8.11349  Sterimol/L: 17.6893 
 
 Surface and Volume Properties
  Accessible surface: 574.57  Positive charged surface: 347.477  Negative charged surface: 221.204  Volume: 303.5
  Hydrophobic surface: 466.697  Hydrophilic surface: 107.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.