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ASINEX-ZINC04967076

 MMsINC code: MMs00415908
Type: Neutral
Formula: C18H24N4OS2
SMILES:   s1cc(nc1N1CCN(CC1)C(=S)NCCOC)-c1ccc(cc1)C
InChI:   InChI=1/C18H24N4OS2/c1-14-3-5-15(6-4-14)16-13-25-18(20-16)22-10-8-21(9-11-22)17(24)19-7-12-23-2/h3-6,13H,7-12H2,1-2H3,(H,19,24)

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Potential Energy
Epot(MMFF94)=127.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.549 g/mol  logS: -5.30562  SlogP: 2.76142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352997  Sterimol/B1: 3.21629  Sterimol/B2: 3.23618  Sterimol/B3: 3.71019
  Sterimol/B4: 7.58878  Sterimol/L: 19.3481 
 
 Surface and Volume Properties
  Accessible surface: 668.369  Positive charged surface: 447.95  Negative charged surface: 220.419  Volume: 359.25
  Hydrophobic surface: 572.739  Hydrophilic surface: 95.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.