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NCID-ZINC05835382

 MMsINC code: MMs02504504
Type: Neutral
Formula: C28H26N2O5S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(=O)c1ccc(cc1)C#N)CCc1c2c(OC)c(OC)c
(OC)c1
InChI:   InChI=1/C28H26N2O5S/c1-33-23-13-18-9-11-21(30-28(32)17-7-5-16(15-29)6-8-17)20-14-22(31)24(36-4)12-10-19(20)25(18)27(35-3)26(23)34-2/h5-8,10,12-14,21H,9,11H2,1-4H3,(H,30,32)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.591 g/mol  logS: -7.26088  SlogP: 4.46825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234352  Sterimol/B1: 2.18173  Sterimol/B2: 3.74443  Sterimol/B3: 6.37448
  Sterimol/B4: 12.5501  Sterimol/L: 18.5469 
 
 Surface and Volume Properties
  Accessible surface: 770.443  Positive charged surface: 488.135  Negative charged surface: 282.308  Volume: 463.625
  Hydrophobic surface: 570.679  Hydrophilic surface: 199.764
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.