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ASINEX-ZINC00781720

 MMsINC code: MMs00161501
Type: Neutral
Formula: C16H12ClN3O3S2
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc(ccc2)C(=O)Nc2sccn2)cc1
InChI:   InChI=1/C16H12ClN3O3S2/c17-12-4-6-14(7-5-12)25(22,23)20-13-3-1-2-11(10-13)15(21)19-16-18-8-9-24-16/h1-10,20H,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.875 g/mol  logS: -5.22237  SlogP: 3.8496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124632  Sterimol/B1: 2.097  Sterimol/B2: 3.08509  Sterimol/B3: 5.19818
  Sterimol/B4: 8.85743  Sterimol/L: 15.5538 
 
 Surface and Volume Properties
  Accessible surface: 590.069  Positive charged surface: 266.407  Negative charged surface: 323.662  Volume: 320
  Hydrophobic surface: 440.655  Hydrophilic surface: 149.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.