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PUBCHEM-ZINC06023285

 MMsINC code: MMs03498525
Type: Neutral
Formula: C21H16N4O5S3
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3sccn3)cc2)
C1=O
InChI:   InChI=1/C21H16N4O5S3/c26-18(13-25-19(27)17(32-21(25)28)12-14-4-2-1-3-5-14)23-15-6-8-16(9-7-15)33(29,30)24-20-22-10-11-31-20/h1-12H,13H2,(H,22,24)(H,23,26)/b17-12+

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Potential Energy
Epot(MMFF94)=76.3191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.58 g/mol  logS: -6.11431  SlogP: 3.6189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812434  Sterimol/B1: 2.44325  Sterimol/B2: 3.82941  Sterimol/B3: 5.87786
  Sterimol/B4: 8.66574  Sterimol/L: 19.8709 
 
 Surface and Volume Properties
  Accessible surface: 721.591  Positive charged surface: 360.807  Negative charged surface: 360.784  Volume: 407.75
  Hydrophobic surface: 463.475  Hydrophilic surface: 258.116
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.