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MAYBRIDGE-ZINC02151384

 MMsINC code: MMs02158781
Type: Neutral
Formula: C20H11ClN2O4S
SMILES:   Clc1ccc(OS(=O)(=O)c2ccc(Oc3c(cccc3C#N)C#N)cc2)cc1
InChI:   InChI=1/C20H11ClN2O4S/c21-16-4-6-18(7-5-16)27-28(24,25)19-10-8-17(9-11-19)26-20-14(12-22)2-1-3-15(20)13-23/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.837 g/mol  logS: -6.70107  SlogP: 4.64337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129369  Sterimol/B1: 3.25141  Sterimol/B2: 4.50539  Sterimol/B3: 5.93059
  Sterimol/B4: 7.29552  Sterimol/L: 13.7693 
 
 Surface and Volume Properties
  Accessible surface: 605.541  Positive charged surface: 237.591  Negative charged surface: 367.95  Volume: 344.5
  Hydrophobic surface: 407.497  Hydrophilic surface: 198.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.