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ASINEX-ZINC00854141

 MMsINC code: MMs00194278
Type: Neutral
Formula: C21H21Cl2N3O3S2
SMILES:   Clc1cc(Cl)c(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C21H21Cl2N3O3S2/c22-16-11-17(23)19(31(28,29)26-8-4-1-5-9-26)10-14(16)20(27)25-21-15(12-24)13-6-2-3-7-18(13)30-21/h10-11H,1-9H2,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.455 g/mol  logS: -6.89591  SlogP: 5.23222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326095  Sterimol/B1: 3.63875  Sterimol/B2: 4.09593  Sterimol/B3: 5.55219
  Sterimol/B4: 5.81031  Sterimol/L: 19.6784 
 
 Surface and Volume Properties
  Accessible surface: 703.605  Positive charged surface: 395.826  Negative charged surface: 307.779  Volume: 412.25
  Hydrophobic surface: 566.549  Hydrophilic surface: 137.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.