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ASINEX-ZINC00856367

 MMsINC code: MMs00195233
Type: Neutral
Formula: C28H24Cl2N2O3S
SMILES:   Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)CN(S(=O)(=O)c1ccc(cc1)C)c1cc
ccc1
InChI:   InChI=1/C28H24Cl2N2O3S/c1-19-7-11-24(12-8-19)36(34,35)32(22-5-3-2-4-6-22)18-23(33)17-31-27-13-9-20(29)15-25(27)26-16-21(30)10-14-28(26)31/h2-16,23,33H,17-18H2,1H3/t23-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.483 g/mol  logS: -8.68719  SlogP: 6.93252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845808  Sterimol/B1: 2.4176  Sterimol/B2: 4.67596  Sterimol/B3: 5.63821
  Sterimol/B4: 9.46099  Sterimol/L: 19.2813 
 
 Surface and Volume Properties
  Accessible surface: 791.587  Positive charged surface: 354.772  Negative charged surface: 425.755  Volume: 481
  Hydrophobic surface: 737.449  Hydrophilic surface: 54.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.