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ENAMINE-ZINC03378928

 MMsINC code: MMs01405673
Type: Neutral
Formula: C25H24N2O6S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(C(OCC(=O)N2c3c(CC2C)cccc3)=O)c(O)c
c1
InChI:   InChI=1/C25H24N2O6S/c1-17-13-19-9-5-6-10-22(19)27(17)24(29)16-33-25(30)21-14-20(11-12-23(21)28)34(31,32)26-15-18-7-3-2-4-8-18/h2-12,14,17,26,28H,13,15-16H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.541 g/mol  logS: -5.41206  SlogP: 3.27167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570302  Sterimol/B1: 2.40301  Sterimol/B2: 4.16366  Sterimol/B3: 5.04152
  Sterimol/B4: 9.89779  Sterimol/L: 20.5433 
 
 Surface and Volume Properties
  Accessible surface: 777.194  Positive charged surface: 438.376  Negative charged surface: 338.818  Volume: 432
  Hydrophobic surface: 569.552  Hydrophilic surface: 207.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.