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PUBCHEM-ZINC06501762

 MMsINC code: MMs03771047
Type: Neutral
Formula: C17H17Cl2N3S
SMILES:   Clc1cc(Cl)ccc1CS\C(=N/N=C(/C)\c1ccc(cc1)C)\N
InChI:   InChI=1/C17H17Cl2N3S/c1-11-3-5-13(6-4-11)12(2)21-22-17(20)23-10-14-7-8-15(18)9-16(14)19/h3-9H,10H2,1-2H3,(H2,20,22)/b21-12+

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Potential Energy
Epot(MMFF94)=68.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.316 g/mol  logS: -7.03541  SlogP: 5.54032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431515  Sterimol/B1: 2.93542  Sterimol/B2: 3.75783  Sterimol/B3: 4.75847
  Sterimol/B4: 8.62266  Sterimol/L: 17.0519 
 
 Surface and Volume Properties
  Accessible surface: 627.259  Positive charged surface: 307.126  Negative charged surface: 320.133  Volume: 332.625
  Hydrophobic surface: 525.127  Hydrophilic surface: 102.132
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.