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ENAMINE-ZINC03387094

 MMsINC code: MMs01411323
Type: Neutral
Formula: C23H18ClN3O3S2
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(=O)Nc1cc2sc(nc2cc1)C
InChI:   InChI=1/C23H18ClN3O3S2/c1-14-25-19-9-7-17(13-21(19)31-14)26-23(28)16-6-8-18(24)22(12-16)32(29,30)27-11-10-15-4-2-3-5-20(15)27/h2-9,12-13H,10-11H2,1H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484 g/mol  logS: -6.68785  SlogP: 5.26179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365539  Sterimol/B1: 3.59605  Sterimol/B2: 3.65956  Sterimol/B3: 4.13017
  Sterimol/B4: 7.94045  Sterimol/L: 19.9339 
 
 Surface and Volume Properties
  Accessible surface: 711.42  Positive charged surface: 353.851  Negative charged surface: 357.569  Volume: 408.875
  Hydrophobic surface: 599.77  Hydrophilic surface: 111.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.