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CHEMBRIDGE-ZINC02873053

 MMsINC code: MMs00730836
Type: Neutral
Formula: C20H20N2OS
SMILES:   s1c(cnc1NC(=O)Cc1ccccc1)Cc1ccc(cc1)CC
InChI:   InChI=1/C20H20N2OS/c1-2-15-8-10-17(11-9-15)12-18-14-21-20(24-18)22-19(23)13-16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=67.3533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.459 g/mol  logS: -5.8327  SlogP: 4.47741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552308  Sterimol/B1: 3.40946  Sterimol/B2: 3.67924  Sterimol/B3: 4.03586
  Sterimol/B4: 6.21213  Sterimol/L: 19.479 
 
 Surface and Volume Properties
  Accessible surface: 629.959  Positive charged surface: 395.299  Negative charged surface: 234.66  Volume: 334.375
  Hydrophobic surface: 544.305  Hydrophilic surface: 85.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.