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KEYORGANICS-ZINC01399950

 MMsINC code: MMs02105795
Type: Neutral
Formula: C16H10Cl2N2OS
SMILES:   Clc1ccccc1Nc1sc(cn1)C(=O)c1ccc(Cl)cc1
InChI:   InChI=1/C16H10Cl2N2OS/c17-11-7-5-10(6-8-11)15(21)14-9-19-16(22-14)20-13-4-2-1-3-12(13)18/h1-9H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.241 g/mol  logS: -6.17088  SlogP: 5.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120061  Sterimol/B1: 2.27779  Sterimol/B2: 3.32757  Sterimol/B3: 3.37418
  Sterimol/B4: 6.28882  Sterimol/L: 17.5323 
 
 Surface and Volume Properties
  Accessible surface: 543.075  Positive charged surface: 225.811  Negative charged surface: 317.264  Volume: 290.875
  Hydrophobic surface: 481.591  Hydrophilic surface: 61.484
 
 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.