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CHEMBRIDGE-ZINC01158786

 MMsINC code: MMs00675177
Type: Neutral
Formula: C23H21N3OS
SMILES:   S(Cc1ccc(OC)cc1)c1nnc(n1Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H21N3OS/c1-27-21-14-12-19(13-15-21)17-28-23-25-24-22(20-10-6-3-7-11-20)26(23)16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3

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Potential Energy
Epot(MMFF94)=98.3835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -7.77237  SlogP: 5.8271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573449  Sterimol/B1: 2.82499  Sterimol/B2: 3.91561  Sterimol/B3: 4.67292
  Sterimol/B4: 6.48458  Sterimol/L: 20.0551 
 
 Surface and Volume Properties
  Accessible surface: 666.118  Positive charged surface: 396.701  Negative charged surface: 269.416  Volume: 378.5
  Hydrophobic surface: 582.057  Hydrophilic surface: 84.061
 
 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.