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PUBCHEM-ZINC06616177

 MMsINC code: MMs03821416
Type: Neutral
Formula: C21H16ClN3S
SMILES:   Clc1cc(NC(=S)Nc2ccccc2)ccc1C(C#N)c1ccccc1
InChI:   InChI=1/C21H16ClN3S/c22-20-13-17(25-21(26)24-16-9-5-2-6-10-16)11-12-18(20)19(14-23)15-7-3-1-4-8-15/h1-13,19H,(H2,24,25,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=158.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.899 g/mol  logS: -7.25784  SlogP: 5.80438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671611  Sterimol/B1: 2.46453  Sterimol/B2: 3.84444  Sterimol/B3: 4.48586
  Sterimol/B4: 6.50846  Sterimol/L: 18.6063 
 
 Surface and Volume Properties
  Accessible surface: 628.192  Positive charged surface: 294.633  Negative charged surface: 333.559  Volume: 348.5
  Hydrophobic surface: 482.458  Hydrophilic surface: 145.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.