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ENAMINE-ZINC03433731

 MMsINC code: MMs01439136
Type: Neutral
Formula: C26H34N2O5S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(ccc1)C(OCC(=O)N(CC(C)C)CC(C)
C)=O
InChI:   InChI=1/C26H34N2O5S/c1-19(2)15-27(16-20(3)4)25(29)18-33-26(30)22-10-7-11-24(14-22)34(31,32)28-13-12-21-8-5-6-9-23(21)17-28/h5-11,14,19-20H,12-13,15-18H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.633 g/mol  logS: -5.16002  SlogP: 3.99737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608136  Sterimol/B1: 3.28784  Sterimol/B2: 3.36787  Sterimol/B3: 5.37931
  Sterimol/B4: 7.30238  Sterimol/L: 22.2578 
 
 Surface and Volume Properties
  Accessible surface: 802.409  Positive charged surface: 497.107  Negative charged surface: 305.302  Volume: 467.875
  Hydrophobic surface: 619.639  Hydrophilic surface: 182.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.