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NCID-ZINC05203259

 MMsINC code: MMs02448779
Type: Neutral
Formula: C28H29NO5S
SMILES:   S(Cc1ccccc1)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC)
c1
InChI:   InChI=1/C28H29NO5S/c1-17(30)29-22-12-10-19-14-24(32-2)27(33-3)28(34-4)26(19)20-11-13-25(23(31)15-21(20)22)35-16-18-8-6-5-7-9-18/h5-9,11,13-15,22H,10,12,16H2,1-4H3,(H,29,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.608 g/mol  logS: -6.91731  SlogP: 5.13947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125138  Sterimol/B1: 2.04958  Sterimol/B2: 3.09831  Sterimol/B3: 6.36447
  Sterimol/B4: 12.0908  Sterimol/L: 20.2078 
 
 Surface and Volume Properties
  Accessible surface: 776.014  Positive charged surface: 535.75  Negative charged surface: 240.264  Volume: 467.375
  Hydrophobic surface: 654.415  Hydrophilic surface: 121.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.