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PUBCHEM-ZINC06227086

 MMsINC code: MMs03622149
Type: Neutral
Formula: C15H11Cl2N3S
SMILES:   Clc1ccccc1CSc1[nH]nc(n1)-c1ccc(Cl)cc1
InChI:   InChI=1/C15H11Cl2N3S/c16-12-7-5-10(6-8-12)14-18-15(20-19-14)21-9-11-3-1-2-4-13(11)17/h1-8H,9H2,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=53.5089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.246 g/mol  logS: -7.52866  SlogP: 5.3372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490057  Sterimol/B1: 2.42106  Sterimol/B2: 4.07054  Sterimol/B3: 5.6933
  Sterimol/B4: 5.94658  Sterimol/L: 17.6541 
 
 Surface and Volume Properties
  Accessible surface: 560.905  Positive charged surface: 239.907  Negative charged surface: 320.997  Volume: 288.875
  Hydrophobic surface: 444.73  Hydrophilic surface: 116.175
 
 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.