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ENAMINE-ZINC03301890

 MMsINC code: MMs01359034
Type: Neutral
Formula: C27H28N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OCC(=O)Nc2c(cccc2C)CC)=O)c(OC
)cc1
InChI:   InChI=1/C27H28N2O6S/c1-4-19-10-7-8-18(2)26(19)28-25(30)17-35-27(31)22-16-21(12-13-24(22)34-3)36(32,33)29-15-14-20-9-5-6-11-23(20)29/h5-13,16H,4,14-15,17H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.595 g/mol  logS: -6.57087  SlogP: 4.11286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1232  Sterimol/B1: 2.53325  Sterimol/B2: 5.33522  Sterimol/B3: 6.89655
  Sterimol/B4: 8.84813  Sterimol/L: 16.6677 
 
 Surface and Volume Properties
  Accessible surface: 778.067  Positive charged surface: 495.19  Negative charged surface: 282.878  Volume: 468.875
  Hydrophobic surface: 648.083  Hydrophilic surface: 129.984
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.