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KEYORGANICS-ZINC01399990

 MMsINC code: MMs02105818
Type: Neutral
Formula: C16H10Cl2N2OS
SMILES:   Clc1cc(Nc2sc(cn2)C(=O)c2ccccc2)ccc1Cl
InChI:   InChI=1/C16H10Cl2N2OS/c17-12-7-6-11(8-13(12)18)20-16-19-9-14(22-16)15(21)10-4-2-1-3-5-10/h1-9H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1812 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: 0.025328  Sterimol/B1: 2.73896  Sterimol/B2: 3.02215  Sterimol/B3: 3.29375
  Sterimol/B4: 5.57787  Sterimol/L: 17.993 
 
 Surface and Volume Properties
  Accessible surface: 546.444  Positive charged surface: 234.856  Negative charged surface: 311.588  Volume: 291
  Hydrophobic surface: 477.4  Hydrophilic surface: 69.044
 
 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.