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PUBCHEM-ZINC03029470

 MMsINC code: MMs02982785
Type: Neutral
Formula: C22H15ClN2OS
SMILES:   Clc1ccccc1Nc1sc(cn1)C(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H15ClN2OS/c23-18-8-4-5-9-19(18)25-22-24-14-20(27-22)21(26)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-14H,(H,24,25)

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Potential Energy
Epot(MMFF94)=135.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.894 g/mol  logS: -7.86297  SlogP: 6.4381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100215  Sterimol/B1: 2.62812  Sterimol/B2: 3.45165  Sterimol/B3: 3.72169
  Sterimol/B4: 7.00404  Sterimol/L: 20.4333 
 
 Surface and Volume Properties
  Accessible surface: 634.144  Positive charged surface: 288.502  Negative charged surface: 334.761  Volume: 353.75
  Hydrophobic surface: 573.788  Hydrophilic surface: 60.356
 
 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.