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ENAMINE-ZINC06114504

 MMsINC code: MMs01658190
Type: Neutral
Formula: C18H18N2OS2
SMILES:   s1c2ncnc(SCC3OCCCC3)c2cc1-c1ccccc1
InChI:   InChI=1/C18H18N2OS2/c1-2-6-13(7-3-1)16-10-15-17(19-12-20-18(15)23-16)22-11-14-8-4-5-9-21-14/h1-3,6-7,10,12,14H,4-5,8-9,11H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=58.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.487 g/mol  logS: -7.1773  SlogP: 5.0195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174001  Sterimol/B1: 2.83248  Sterimol/B2: 2.9339  Sterimol/B3: 3.19017
  Sterimol/B4: 8.55  Sterimol/L: 18.1307 
 
 Surface and Volume Properties
  Accessible surface: 597.751  Positive charged surface: 369.692  Negative charged surface: 222.169  Volume: 322.25
  Hydrophobic surface: 494.765  Hydrophilic surface: 102.986
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.