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PUBCHEM-ZINC04669530

 MMsINC code: MMs03150812
Type: Neutral
Formula: C17H22N2O2S2
SMILES:   s1cccc1C(N(CCOC)C(=S)Nc1cc(OC)ccc1)C
InChI:   InChI=1/C17H22N2O2S2/c1-13(16-8-5-11-23-16)19(9-10-20-2)17(22)18-14-6-4-7-15(12-14)21-3/h4-8,11-13H,9-10H2,1-3H3,(H,18,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=125.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.507 g/mol  logS: -4.87058  SlogP: 4.2586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202118  Sterimol/B1: 2.2876  Sterimol/B2: 4.28755  Sterimol/B3: 6.40092
  Sterimol/B4: 6.60237  Sterimol/L: 13.7404 
 
 Surface and Volume Properties
  Accessible surface: 578.619  Positive charged surface: 405.461  Negative charged surface: 173.158  Volume: 335.375
  Hydrophobic surface: 510.393  Hydrophilic surface: 68.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.