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ENAMINE-ZINC03398076

 MMsINC code: MMs01418311
Type: Neutral
Formula: C28H24N4O5S
SMILES:   s1cccc1C=1NN(C(=O)COC(=O)\C=C/c2nc3c(nc2)cccc3)C(C=1)c1cc(OC
)c(OC)cc1
InChI:   InChI=1/C28H24N4O5S/c1-35-24-11-9-18(14-25(24)36-2)23-15-22(26-8-5-13-38-26)31-32(23)27(33)17-37-28(34)12-10-19-16-29-20-6-3-4-7-21(20)30-19/h3-16,23,31H,17H2,1-2H3/b12-10-/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=202.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.589 g/mol  logS: -5.65186  SlogP: 4.4896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184681  Sterimol/B1: 2.13978  Sterimol/B2: 2.2452  Sterimol/B3: 8.32975
  Sterimol/B4: 12.2071  Sterimol/L: 18.9209 
 
 Surface and Volume Properties
  Accessible surface: 848.277  Positive charged surface: 527.076  Negative charged surface: 321.2  Volume: 481.625
  Hydrophobic surface: 718.22  Hydrophilic surface: 130.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.