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ENAMINE-ZINC03324735

 MMsINC code: MMs01372386
Type: Neutral
Formula: C29H26N2O5S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)COC(=O)c2oc3c(cccc3)c2COC(C)C)cc1
)C
InChI:   InChI=1/C29H26N2O5S/c1-17(2)34-15-22-21-6-4-5-7-24(21)36-27(22)29(33)35-16-26(32)30-20-11-9-19(10-12-20)28-31-23-13-8-18(3)14-25(23)37-28/h4-14,17H,15-16H2,1-3H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.602 g/mol  logS: -9.9766  SlogP: 7.00482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194043  Sterimol/B1: 3.7553  Sterimol/B2: 4.00863  Sterimol/B3: 6.10385
  Sterimol/B4: 6.69715  Sterimol/L: 25.8181 
 
 Surface and Volume Properties
  Accessible surface: 879.897  Positive charged surface: 519.98  Negative charged surface: 354.245  Volume: 483.25
  Hydrophobic surface: 717.969  Hydrophilic surface: 161.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.