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PUBCHEM-ZINC02856796

 MMsINC code: MMs02941477
Type: Neutral
Formula: C22H15N3O3S3
SMILES:   s1c2c(nc1Sc1cc(NS(=O)(=O)c3c4ncccc4ccc3)ccc1O)cccc2
InChI:   InChI=1/C22H15N3O3S3/c26-17-11-10-15(13-19(17)30-22-24-16-7-1-2-8-18(16)29-22)25-31(27,28)20-9-3-5-14-6-4-12-23-21(14)20/h1-13,25-26H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.578 g/mol  logS: -7.40542  SlogP: 5.5021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230152  Sterimol/B1: 4.61844  Sterimol/B2: 4.91197  Sterimol/B3: 5.0931
  Sterimol/B4: 7.52424  Sterimol/L: 15.5605 
 
 Surface and Volume Properties
  Accessible surface: 643.993  Positive charged surface: 345.681  Negative charged surface: 295.816  Volume: 390.375
  Hydrophobic surface: 494.426  Hydrophilic surface: 149.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.