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CHEMBLOCK-ZINC02994928

 MMsINC code: MMs00534811
Type: Neutral
Formula: C15H11Cl2N3S
SMILES:   Clc1cc(Cl)ccc1C1=NNC(=S)N1Cc1ccccc1
InChI:   InChI=1/C15H11Cl2N3S/c16-11-6-7-12(13(17)8-11)14-18-19-15(21)20(14)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=77.2984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.246 g/mol  logS: -6.29895  SlogP: 4.3117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195865  Sterimol/B1: 2.48899  Sterimol/B2: 3.36576  Sterimol/B3: 4.74977
  Sterimol/B4: 7.87852  Sterimol/L: 13.6057 
 
 Surface and Volume Properties
  Accessible surface: 509.677  Positive charged surface: 195.978  Negative charged surface: 313.699  Volume: 288.125
  Hydrophobic surface: 382.868  Hydrophilic surface: 126.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.