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CHEMBRIDGE-ZINC02171218

 MMsINC code: MMs00703368
Type: Neutral
Formula: C22H20N2O2S4
SMILES:   s1c2cc(OCC)ccc2nc1SCC#CCSc1sc2cc(OCC)ccc2n1
InChI:   InChI=1/C22H20N2O2S4/c1-3-25-15-7-9-17-19(13-15)29-21(23-17)27-11-5-6-12-28-22-24-18-10-8-16(26-4-2)14-20(18)30-22/h7-10,13-14H,3-4,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.678 g/mol  logS: -9.47914  SlogP: 6.59121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00262454  Sterimol/B1: 2.37553  Sterimol/B2: 2.37772  Sterimol/B3: 4.63516
  Sterimol/B4: 5.13132  Sterimol/L: 29.5225 
 
 Surface and Volume Properties
  Accessible surface: 806.086  Positive charged surface: 438.651  Negative charged surface: 367.435  Volume: 423
  Hydrophobic surface: 576.172  Hydrophilic surface: 229.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.