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PUBCHEM-ZINC02851449

 MMsINC code: MMs02938566
Type: Neutral
Formula: C18H15Cl2N3OS
SMILES:   Clc1cc(ccc1Cl)CSc1nnc(n1CC=C)-c1ccccc1O
InChI:   InChI=1/C18H15Cl2N3OS/c1-2-9-23-17(13-5-3-4-6-16(13)24)21-22-18(23)25-11-12-7-8-14(19)15(20)10-12/h2-8,10,24H,1,9,11H2

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Potential Energy
Epot(MMFF94)=71.6441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.31 g/mol  logS: -7.55695  SlogP: 5.9686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08407  Sterimol/B1: 2.10168  Sterimol/B2: 3.31258  Sterimol/B3: 5.35072
  Sterimol/B4: 7.18299  Sterimol/L: 19.3657 
 
 Surface and Volume Properties
  Accessible surface: 631.542  Positive charged surface: 284.558  Negative charged surface: 346.984  Volume: 344.875
  Hydrophobic surface: 470.726  Hydrophilic surface: 160.816
 
 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.