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NCID-ZINC01658358

 MMsINC code: MMs02296284
Type: Neutral
Formula: C18H22N2OS2
SMILES:   s1c(ccc1C(=S)Nc1ccc(OC)cc1)CN1CCCCC1
InChI:   InChI=1/C18H22N2OS2/c1-21-15-7-5-14(6-8-15)19-18(22)17-10-9-16(23-17)13-20-11-3-2-4-12-20/h5-10H,2-4,11-13H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=97.8385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.519 g/mol  logS: -5.2254  SlogP: 4.7966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278276  Sterimol/B1: 3.02419  Sterimol/B2: 3.34817  Sterimol/B3: 3.3861
  Sterimol/B4: 6.53128  Sterimol/L: 19.7317 
 
 Surface and Volume Properties
  Accessible surface: 620.107  Positive charged surface: 410.653  Negative charged surface: 209.454  Volume: 333.25
  Hydrophobic surface: 537.291  Hydrophilic surface: 82.816
 
 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


MMs02296285
NCID-ZINC01658358