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ENAMINE-ZINC03348769

 MMsINC code: MMs01388152
Type: Neutral
Formula: C27H24N4O4S2
SMILES:   s1c2c(nc1/C(/C#N)=C/1\S\C(=C\c3ccc(cc3)C(OC)=O)\C(=O)N\1CCN1
CCOCC1)cccc2
InChI:   InChI=1/C27H24N4O4S2/c1-34-27(33)19-8-6-18(7-9-19)16-23-25(32)31(11-10-30-12-14-35-15-13-30)26(37-23)20(17-28)24-29-21-4-2-3-5-22(21)36-24/h2-9,16H,10-15H2,1H3/b23-16+,26-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.645 g/mol  logS: -6.41162  SlogP: 4.22378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743229  Sterimol/B1: 3.06666  Sterimol/B2: 4.39698  Sterimol/B3: 4.64862
  Sterimol/B4: 10.3657  Sterimol/L: 19.416 
 
 Surface and Volume Properties
  Accessible surface: 763.069  Positive charged surface: 470.536  Negative charged surface: 292.533  Volume: 476.625
  Hydrophobic surface: 573.073  Hydrophilic surface: 189.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01388153
ENAMINE-ZINC03348769