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ENAMINE-ZINC02725876

 MMsINC code: MMs01286488
Type: Neutral
Formula: C27H25NO6S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(OCC1=CC(Oc2c1c1c(cc2)cccc1)=
O)=O
InChI:   InChI=1/C27H25NO6S/c29-25-17-21(26-23-11-4-3-8-19(23)12-13-24(26)34-25)18-33-27(30)20-9-7-10-22(16-20)35(31,32)28-14-5-1-2-6-15-28/h3-4,7-13,16-17H,1-2,5-6,14-15,18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.564 g/mol  logS: -7.70402  SlogP: 4.5639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340449  Sterimol/B1: 2.53131  Sterimol/B2: 3.51776  Sterimol/B3: 4.00008
  Sterimol/B4: 9.67202  Sterimol/L: 20.726 
 
 Surface and Volume Properties
  Accessible surface: 744.149  Positive charged surface: 409.883  Negative charged surface: 325.423  Volume: 443.75
  Hydrophobic surface: 592.693  Hydrophilic surface: 151.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.