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ENAMINE-ZINC03310603

 MMsINC code: MMs01363641
Type: Neutral
Formula: C22H16N2O4S
SMILES:   S(Cc1cc(Oc2ccccc2)ccc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C22H16N2O4S/c1-2-6-17(7-3-1)27-18-8-4-5-15(11-18)13-29-22-24-23-21(28-22)16-9-10-19-20(12-16)26-14-25-19/h1-12H,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.446 g/mol  logS: -8.48076  SlogP: 5.8163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352104  Sterimol/B1: 2.19819  Sterimol/B2: 3.28302  Sterimol/B3: 4.58918
  Sterimol/B4: 7.94207  Sterimol/L: 21.8143 
 
 Surface and Volume Properties
  Accessible surface: 684.187  Positive charged surface: 379.678  Negative charged surface: 304.509  Volume: 363.75
  Hydrophobic surface: 518.825  Hydrophilic surface: 165.362
 
 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.