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ENAMINE-ZINC03220880

 MMsINC code: MMs01313271
Type: Neutral
Formula: C25H24N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OCC(=O)Nc2cc(ccc2)C)=O)c(OC)c
c1
InChI:   InChI=1/C25H24N2O6S/c1-17-6-5-8-19(14-17)26-24(28)16-33-25(29)21-15-20(10-11-23(21)32-2)34(30,31)27-13-12-18-7-3-4-9-22(18)27/h3-11,14-15H,12-13,16H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.541 g/mol  logS: -6.20863  SlogP: 3.55049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672604  Sterimol/B1: 2.79809  Sterimol/B2: 5.43908  Sterimol/B3: 5.92686
  Sterimol/B4: 8.18243  Sterimol/L: 18.0822 
 
 Surface and Volume Properties
  Accessible surface: 762.058  Positive charged surface: 479.268  Negative charged surface: 282.791  Volume: 435.125
  Hydrophobic surface: 632.497  Hydrophilic surface: 129.561
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.