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PUBCHEM-ZINC06058583

 MMsINC code: MMs03517368
Type: Neutral
Formula: C15H10Cl3N3S
SMILES:   Clc1cc(Cl)ccc1-c1nc(SCc2ccc(Cl)cc2)[nH]n1
InChI:   InChI=1/C15H10Cl3N3S/c16-10-3-1-9(2-4-10)8-22-15-19-14(20-21-15)12-6-5-11(17)7-13(12)18/h1-7H,8H2,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=56.3938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.691 g/mol  logS: -8.26295  SlogP: 5.9906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435825  Sterimol/B1: 2.42153  Sterimol/B2: 4.34671  Sterimol/B3: 4.81608
  Sterimol/B4: 5.44172  Sterimol/L: 18.8542 
 
 Surface and Volume Properties
  Accessible surface: 571.443  Positive charged surface: 224.42  Negative charged surface: 347.023  Volume: 305.375
  Hydrophobic surface: 455.969  Hydrophilic surface: 115.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.