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PUBCHEM-ZINC04766352

 MMsINC code: MMs03168384
Type: Neutral
Formula: C31H26ClN3O3S2
SMILES:   Clc1ccccc1Cn1cc(S(=O)(=O)CC(=O)N2N=C(CC2c2ccc(cc2)C)c2sccc2)
c2c1cccc2
InChI:   InChI=1/C31H26ClN3O3S2/c1-21-12-14-22(15-13-21)28-17-26(29-11-6-16-39-29)33-35(28)31(36)20-40(37,38)30-19-34(27-10-5-3-8-24(27)30)18-23-7-2-4-9-25(23)32/h2-16,19,28H,17-18,20H2,1H3/t28-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.152 g/mol  logS: -8.66344  SlogP: 7.22642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102574  Sterimol/B1: 2.38928  Sterimol/B2: 3.73648  Sterimol/B3: 6.98077
  Sterimol/B4: 12.6323  Sterimol/L: 19.2456 
 
 Surface and Volume Properties
  Accessible surface: 883.009  Positive charged surface: 425.263  Negative charged surface: 453.098  Volume: 531
  Hydrophobic surface: 779.405  Hydrophilic surface: 103.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.