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MAYBRIDGE-ZINC01031905

 MMsINC code: MMs02149680
Type: Neutral
Formula: C21H16ClN3OS
SMILES:   Clc1ccc(cc1)-c1noc(C)c1-c1nc(SCc2ccccc2)ncc1
InChI:   InChI=1/C21H16ClN3OS/c1-14-19(20(25-26-14)16-7-9-17(22)10-8-16)18-11-12-23-21(24-18)27-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3

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Potential Energy
Epot(MMFF94)=70.2663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.898 g/mol  logS: -8.16317  SlogP: 6.31912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780447  Sterimol/B1: 1.969  Sterimol/B2: 2.99529  Sterimol/B3: 4.54288
  Sterimol/B4: 10.9145  Sterimol/L: 16.398 
 
 Surface and Volume Properties
  Accessible surface: 644.168  Positive charged surface: 323.221  Negative charged surface: 320.946  Volume: 359.125
  Hydrophobic surface: 566.009  Hydrophilic surface: 78.159
 
 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.