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ASINEX-ZINC00856361

 MMsINC code: MMs00195230
Type: Neutral
Formula: C30H27Cl2N3O4S
SMILES:   Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)CN(S(=O)(=O)c1ccc(cc1)C)c1cc
c(NC(=O)C)cc1
InChI:   InChI=1/C30H27Cl2N3O4S/c1-19-3-11-26(12-4-19)40(38,39)35(24-9-7-23(8-10-24)33-20(2)36)18-25(37)17-34-29-13-5-21(31)15-27(29)28-16-22(32)6-14-30(28)34/h3-16,25,37H,17-18H2,1-2H3,(H,33,36)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 596.535 g/mol  logS: -8.89664  SlogP: 6.89092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703535  Sterimol/B1: 2.3042  Sterimol/B2: 2.57101  Sterimol/B3: 5.93498
  Sterimol/B4: 13.0085  Sterimol/L: 18.5094 
 
 Surface and Volume Properties
  Accessible surface: 863.114  Positive charged surface: 386.779  Negative charged surface: 465.134  Volume: 526
  Hydrophobic surface: 755.21  Hydrophilic surface: 107.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.