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PUBCHEM-ZINC06998752

 MMsINC code: MMs03909095
Type: Neutral
Formula: C15H10Cl3N3S
SMILES:   Clc1cc(Cl)ccc1CSc1[nH]nc(n1)-c1ccc(Cl)cc1
InChI:   InChI=1/C15H10Cl3N3S/c16-11-4-1-9(2-5-11)14-19-15(21-20-14)22-8-10-3-6-12(17)7-13(10)18/h1-7H,8H2,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=51.4795 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: 0.0482315  Sterimol/B1: 3.64152  Sterimol/B2: 4.429  Sterimol/B3: 4.72681
  Sterimol/B4: 5.3514  Sterimol/L: 18.8555 
 
 Surface and Volume Properties
  Accessible surface: 579.81  Positive charged surface: 218.983  Negative charged surface: 360.827  Volume: 303.25
  Hydrophobic surface: 468.13  Hydrophilic surface: 111.68
 
 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.