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ENAMINE-ZINC03232019

 MMsINC code: MMs01319686
Type: Neutral
Formula: C27H28N2O5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)COc1ccc(N(C(=O)c2ccccc2)C)cc1
InChI:   InChI=1/C27H28N2O5S/c1-3-33-27(32)24-21-11-7-8-12-22(21)35-25(24)28-23(30)17-34-20-15-13-19(14-16-20)29(2)26(31)18-9-5-4-6-10-18/h4-6,9-10,13-16H,3,7-8,11-12,17H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.596 g/mol  logS: -7.05845  SlogP: 5.09764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148655  Sterimol/B1: 2.0917  Sterimol/B2: 2.54261  Sterimol/B3: 4.87155
  Sterimol/B4: 9.92778  Sterimol/L: 24.4541 
 
 Surface and Volume Properties
  Accessible surface: 819.261  Positive charged surface: 523.229  Negative charged surface: 296.032  Volume: 458
  Hydrophobic surface: 692.404  Hydrophilic surface: 126.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.