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ENAMINE-ZINC03431896

 MMsINC code: MMs01438219
Type: Neutral
Formula: C25H22N2O7S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)Nc1ccccc1C(OC)=O)
=O
InChI:   InChI=1/C25H22N2O7S/c1-33-25(30)20-10-3-4-11-21(20)26-23(28)16-34-24(29)18-8-6-9-19(15-18)35(31,32)27-14-13-17-7-2-5-12-22(17)27/h2-12,15H,13-14,16H2,1H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.524 g/mol  logS: -6.06606  SlogP: 3.02007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462269  Sterimol/B1: 1.969  Sterimol/B2: 4.03612  Sterimol/B3: 5.5594
  Sterimol/B4: 8.96571  Sterimol/L: 20.9783 
 
 Surface and Volume Properties
  Accessible surface: 782.771  Positive charged surface: 468.876  Negative charged surface: 313.894  Volume: 437.625
  Hydrophobic surface: 625.507  Hydrophilic surface: 157.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.