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PUBCHEM-ZINC04663500

 MMsINC code: MMs03149416
Type: Neutral
Formula: C18H18N2OS
SMILES:   s1cc(nc1Nc1ccc(O)cc1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C18H18N2OS/c1-12(2)13-3-5-14(6-4-13)17-11-22-18(20-17)19-15-7-9-16(21)10-8-15/h3-12,21H,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=79.5974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -6.01416  SlogP: 5.3827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250928  Sterimol/B1: 2.20526  Sterimol/B2: 3.58376  Sterimol/B3: 4.22075
  Sterimol/B4: 4.83042  Sterimol/L: 19.0987 
 
 Surface and Volume Properties
  Accessible surface: 567.152  Positive charged surface: 333.461  Negative charged surface: 233.69  Volume: 304.375
  Hydrophobic surface: 435.582  Hydrophilic surface: 131.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.