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IFLAB-ZINC04305567

 MMsINC code: MMs02038497
Type: Neutral
Formula: C21H18Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1C(=O)NCC(N1CCc2c1cccc2)c1sccc1
InChI:   InChI=1/C21H18Cl2N2OS/c22-15-7-8-16(17(23)12-15)21(26)24-13-19(20-6-3-11-27-20)25-10-9-14-4-1-2-5-18(14)25/h1-8,11-12,19H,9-10,13H2,(H,24,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=150.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.36 g/mol  logS: -6.47978  SlogP: 5.68417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163434  Sterimol/B1: 2.48338  Sterimol/B2: 4.22738  Sterimol/B3: 4.52951
  Sterimol/B4: 10.7889  Sterimol/L: 15.2097 
 
 Surface and Volume Properties
  Accessible surface: 628.604  Positive charged surface: 291.698  Negative charged surface: 336.905  Volume: 368.25
  Hydrophobic surface: 601.037  Hydrophilic surface: 27.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.