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CHEMBRIDGE-ZINC01119448

 MMsINC code: MMs00664106
Type: Neutral
Formula: C22H18N2OS
SMILES:   s1c2c(nc1-c1cc(NC(=O)CCc3ccccc3)ccc1)cccc2
InChI:   InChI=1/C22H18N2OS/c25-21(14-13-16-7-2-1-3-8-16)23-18-10-6-9-17(15-18)22-24-19-11-4-5-12-20(19)26-22/h1-12,15H,13-14H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=81.0356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.465 g/mol  logS: -6.66903  SlogP: 5.53457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216995  Sterimol/B1: 3.17694  Sterimol/B2: 3.64059  Sterimol/B3: 4.00732
  Sterimol/B4: 7.94262  Sterimol/L: 20.1431 
 
 Surface and Volume Properties
  Accessible surface: 650.761  Positive charged surface: 360.185  Negative charged surface: 290.576  Volume: 349.375
  Hydrophobic surface: 585.422  Hydrophilic surface: 65.339
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.