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PUBCHEM-ZINC00514021

 MMsINC code: MMs02697509
Type: Neutral
Formula: C16H13ClN2OS
SMILES:   Clc1cc(ccc1C)C(=O)Nc1sc2c(CCC2)c1C#N
InChI:   InChI=1/C16H13ClN2OS/c1-9-5-6-10(7-13(9)17)15(20)19-16-12(8-18)11-3-2-4-14(11)21-16/h5-7H,2-4H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.812 g/mol  logS: -5.13916  SlogP: 4.32254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104  Sterimol/B1: 2.64384  Sterimol/B2: 2.85457  Sterimol/B3: 4.32503
  Sterimol/B4: 5.18423  Sterimol/L: 16.975 
 
 Surface and Volume Properties
  Accessible surface: 539.876  Positive charged surface: 284.666  Negative charged surface: 255.21  Volume: 282.875
  Hydrophobic surface: 438.447  Hydrophilic surface: 101.429
 
 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.