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ENAMINE-ZINC03234370

 MMsINC code: MMs01320891
Type: Neutral
Formula: C28H33N3O5S
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)Nc1cc(ccc1NCC)C(OCC)=O)c1c(C)c(cc(C)
c1C)C
InChI:   InChI=1/C28H33N3O5S/c1-7-29-24-14-13-21(28(33)36-8-2)16-25(24)30-27(32)22-11-9-10-12-23(22)31-37(34,35)26-19(5)17(3)15-18(4)20(26)6/h9-16,29,31H,7-8H2,1-6H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.654 g/mol  logS: -7.1181  SlogP: 5.58188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178504  Sterimol/B1: 2.19545  Sterimol/B2: 4.774  Sterimol/B3: 6.29901
  Sterimol/B4: 11.6026  Sterimol/L: 19.0302 
 
 Surface and Volume Properties
  Accessible surface: 824.95  Positive charged surface: 513.408  Negative charged surface: 311.542  Volume: 495
  Hydrophobic surface: 654.751  Hydrophilic surface: 170.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.