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ENAMINE-ZINC03307053

 MMsINC code: MMs01361773
Type: Neutral
Formula: C22H15N5O3S3
SMILES:   s1c(ccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)-c1sc2c(n1)cccc2
InChI:   InChI=1/C22H15N5O3S3/c28-20(18-10-11-19(31-18)21-26-16-4-1-2-5-17(16)32-21)25-14-6-8-15(9-7-14)33(29,30)27-22-23-12-3-13-24-22/h1-13H,(H,25,28)(H,23,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.592 g/mol  logS: -7.66755  SlogP: 4.8679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148638  Sterimol/B1: 3.37036  Sterimol/B2: 3.39913  Sterimol/B3: 3.69152
  Sterimol/B4: 8.11989  Sterimol/L: 21.9489 
 
 Surface and Volume Properties
  Accessible surface: 730.414  Positive charged surface: 374.771  Negative charged surface: 355.643  Volume: 410
  Hydrophobic surface: 550.598  Hydrophilic surface: 179.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.