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ENAMINE-ZINC02618552

 MMsINC code: MMs01253886
Type: Neutral
Formula: C16H12Cl3N3S
SMILES:   Clc1ccccc1-c1nnc(SCc2ccc(Cl)cc2Cl)n1C
InChI:   InChI=1/C16H12Cl3N3S/c1-22-15(12-4-2-3-5-13(12)18)20-21-16(22)23-9-10-6-7-11(17)8-14(10)19/h2-8H,9H2,1H3

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Potential Energy
Epot(MMFF94)=54.0457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.718 g/mol  logS: -8.15696  SlogP: 6.3602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419383  Sterimol/B1: 2.28851  Sterimol/B2: 2.44821  Sterimol/B3: 4.60354
  Sterimol/B4: 6.37779  Sterimol/L: 19.3822 
 
 Surface and Volume Properties
  Accessible surface: 593.457  Positive charged surface: 244.942  Negative charged surface: 348.516  Volume: 319.625
  Hydrophobic surface: 529.397  Hydrophilic surface: 64.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.