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ENAMINE-ZINC03433817

 MMsINC code: MMs01439201
Type: Neutral
Formula: C25H30N2O5S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(ccc1)C(OCC(=O)NCC1CCCCC1)=O
InChI:   InChI=1/C25H30N2O5S/c28-24(26-16-19-7-2-1-3-8-19)18-32-25(29)21-11-6-12-23(15-21)33(30,31)27-14-13-20-9-4-5-10-22(20)17-27/h4-6,9-12,15,19H,1-3,7-8,13-14,16-18H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.59 g/mol  logS: -5.97888  SlogP: 3.55327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025124  Sterimol/B1: 2.74707  Sterimol/B2: 2.85896  Sterimol/B3: 5.56151
  Sterimol/B4: 7.48754  Sterimol/L: 24.5645 
 
 Surface and Volume Properties
  Accessible surface: 781.043  Positive charged surface: 503.568  Negative charged surface: 277.475  Volume: 441.125
  Hydrophobic surface: 643.604  Hydrophilic surface: 137.439
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.