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ENAMINE-ZINC03426489

 MMsINC code: MMs01434794
Type: Neutral
Formula: C26H25NO6S
SMILES:   S(=O)(=O)(NC(C(C)C)C(OCC1=CC(Oc2c1c1c(cc2)cccc1)=O)=O)c1ccc(
cc1)C
InChI:   InChI=1/C26H25NO6S/c1-16(2)25(27-34(30,31)20-11-8-17(3)9-12-20)26(29)32-15-19-14-23(28)33-22-13-10-18-6-4-5-7-21(18)24(19)22/h4-14,16,25,27H,15H2,1-3H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.553 g/mol  logS: -7.90363  SlogP: 3.99692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102888  Sterimol/B1: 2.42457  Sterimol/B2: 4.41989  Sterimol/B3: 6.93864
  Sterimol/B4: 7.12409  Sterimol/L: 18.9256 
 
 Surface and Volume Properties
  Accessible surface: 721.851  Positive charged surface: 382.523  Negative charged surface: 330.147  Volume: 436.625
  Hydrophobic surface: 530.252  Hydrophilic surface: 191.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.