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CHEMDIV-ZINC02972267

 MMsINC code: MMs00900050
Type: Neutral
Formula: C20H14ClN3OS
SMILES:   Clc1cc(ccc1)C(=O)Nc1cccc(-c2sc3ncccc3n2)c1C
InChI:   InChI=1/C20H14ClN3OS/c1-12-15(19-24-17-9-4-10-22-20(17)26-19)7-3-8-16(12)23-18(25)13-5-2-6-14(21)11-13/h2-11H,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=107.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.871 g/mol  logS: -7.12676  SlogP: 5.57242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190227  Sterimol/B1: 2.97018  Sterimol/B2: 3.3558  Sterimol/B3: 5.14665
  Sterimol/B4: 6.76909  Sterimol/L: 18.7339 
 
 Surface and Volume Properties
  Accessible surface: 615.287  Positive charged surface: 297.398  Negative charged surface: 317.889  Volume: 338.375
  Hydrophobic surface: 542.505  Hydrophilic surface: 72.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.