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PUBCHEM-ZINC05996935

 MMsINC code: MMs03480959
Type: Neutral
Formula: C15H11Cl2N3S
SMILES:   Clc1ccc(cc1)-c1nc(SCc2ccc(Cl)cc2)[nH]n1
InChI:   InChI=1/C15H11Cl2N3S/c16-12-5-1-10(2-6-12)9-21-15-18-14(19-20-15)11-3-7-13(17)8-4-11/h1-8H,9H2,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=52.3137 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: 0.0434087  Sterimol/B1: 2.42151  Sterimol/B2: 4.33641  Sterimol/B3: 4.81609
  Sterimol/B4: 5.44695  Sterimol/L: 18.8541 
 
 Surface and Volume Properties
  Accessible surface: 566.068  Positive charged surface: 243.139  Negative charged surface: 322.929  Volume: 290.625
  Hydrophobic surface: 447.05  Hydrophilic surface: 119.018
 
 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.