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ENAMINE-ZINC03427054

 MMsINC code: MMs01435232
Type: Neutral
Formula: C26H21NO7S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(cc1)C(OCC1=CC(Oc2c1ccc(O)c2
)=O)=O
InChI:   InChI=1/C26H21NO7S/c28-21-7-10-23-20(13-25(29)34-24(23)14-21)16-33-26(30)18-5-8-22(9-6-18)35(31,32)27-12-11-17-3-1-2-4-19(17)15-27/h1-10,13-14,28H,11-12,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.52 g/mol  logS: -6.46004  SlogP: 3.56497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308412  Sterimol/B1: 2.14121  Sterimol/B2: 5.00778  Sterimol/B3: 5.17227
  Sterimol/B4: 5.97088  Sterimol/L: 23.9699 
 
 Surface and Volume Properties
  Accessible surface: 749.773  Positive charged surface: 394.161  Negative charged surface: 355.613  Volume: 429.875
  Hydrophobic surface: 536.356  Hydrophilic surface: 213.417
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.