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PUBCHEM-ZINC00544374

 MMsINC code: MMs02701397
Type: Neutral
Formula: C21H20N2OS
SMILES:   S=C1N=C(N(C2=C1CCCC2)c1cc(OC)ccc1)c1ccccc1
InChI:   InChI=1/C21H20N2OS/c1-24-17-11-7-10-16(14-17)23-19-13-6-5-12-18(19)21(25)22-20(23)15-8-3-2-4-9-15/h2-4,7-11,14H,5-6,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=116.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.47 g/mol  logS: -6.39409  SlogP: 5.1175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109428  Sterimol/B1: 2.2394  Sterimol/B2: 2.47389  Sterimol/B3: 4.94864
  Sterimol/B4: 10.5092  Sterimol/L: 13.2311 
 
 Surface and Volume Properties
  Accessible surface: 577.49  Positive charged surface: 361.573  Negative charged surface: 215.917  Volume: 340.125
  Hydrophobic surface: 479.849  Hydrophilic surface: 97.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.