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PUBCHEM-ZINC06574963

 MMsINC code: MMs03804659
Type: Neutral
Formula: C16H16ClN3S
SMILES:   Clc1ccc(cc1)\C=N\N/C(/S)=N/CCc1ccccc1
InChI:   InChI=1/C16H16ClN3S/c17-15-8-6-14(7-9-15)12-19-20-16(21)18-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,18,20,21)/b19-12+

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Potential Energy
Epot(MMFF94)=76.6881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.844 g/mol  logS: -5.4731  SlogP: 3.79197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166729  Sterimol/B1: 2.87926  Sterimol/B2: 3.09347  Sterimol/B3: 4.29449
  Sterimol/B4: 6.68132  Sterimol/L: 18.5199 
 
 Surface and Volume Properties
  Accessible surface: 597.861  Positive charged surface: 308.243  Negative charged surface: 289.618  Volume: 300.125
  Hydrophobic surface: 494.493  Hydrophilic surface: 103.368
 
 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.