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ASINEX-ZINC00828405

 MMsINC code: MMs00184386
Type: Neutral
Formula: C27H24N2O4S2
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc2Cc3cc(S(=O)(=O)NCc4ccccc4)ccc3-c2c
c1
InChI:   InChI=1/C27H24N2O4S2/c30-34(31,28-18-20-7-3-1-4-8-20)24-11-13-26-22(16-24)15-23-17-25(12-14-27(23)26)35(32,33)29-19-21-9-5-2-6-10-21/h1-14,16-17,28-29H,15,18-19H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.631 g/mol  logS: -7.4939  SlogP: 4.74757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595504  Sterimol/B1: 2.87181  Sterimol/B2: 3.71561  Sterimol/B3: 5.8372
  Sterimol/B4: 6.6209  Sterimol/L: 23.9573 
 
 Surface and Volume Properties
  Accessible surface: 813.652  Positive charged surface: 409.116  Negative charged surface: 391.786  Volume: 457.875
  Hydrophobic surface: 644.882  Hydrophilic surface: 168.77
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.