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ASINEX-ZINC00879730

 MMsINC code: MMs00205331
Type: Neutral
Formula: C23H18Cl2N2O5S2
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc3c(n(S(=O)(=O)c4ccc(Cl)cc4)c(C)c3C(=O)
C)cc2)cc1
InChI:   InChI=1/C23H18Cl2N2O5S2/c1-14-23(15(2)28)21-13-18(26-33(29,30)19-8-3-16(24)4-9-19)7-12-22(21)27(14)34(31,32)20-10-5-17(25)6-11-20/h3-13,26H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.444 g/mol  logS: -7.37182  SlogP: 5.49692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275324  Sterimol/B1: 4.13234  Sterimol/B2: 5.46354  Sterimol/B3: 6.04239
  Sterimol/B4: 8.84417  Sterimol/L: 14.4099 
 
 Surface and Volume Properties
  Accessible surface: 727.92  Positive charged surface: 278.672  Negative charged surface: 446.552  Volume: 438.875
  Hydrophobic surface: 565.15  Hydrophilic surface: 162.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.