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ASINEX-ZINC00917359

 MMsINC code: MMs00219234
Type: Neutral
Formula: C16H11Cl2N3O3S2
SMILES:   Clc1cccc(Cl)c1C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C16H11Cl2N3O3S2/c17-12-2-1-3-13(18)14(12)15(22)20-10-4-6-11(7-5-10)26(23,24)21-16-19-8-9-25-16/h1-9H,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.32 g/mol  logS: -5.95666  SlogP: 4.503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760952  Sterimol/B1: 4.21548  Sterimol/B2: 4.63423  Sterimol/B3: 4.71571
  Sterimol/B4: 5.94882  Sterimol/L: 17.0715 
 
 Surface and Volume Properties
  Accessible surface: 606.129  Positive charged surface: 252.364  Negative charged surface: 353.765  Volume: 332.75
  Hydrophobic surface: 459.723  Hydrophilic surface: 146.406
 
 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.