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NCID-ZINC05811549

 MMsINC code: MMs02500891
Type: Neutral
Formula: C26H31NO7S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC(OCCCC)=O
)c1
InChI:   InChI=1/C26H31NO7S/c1-6-7-12-33-26(30)34-21-13-16-8-10-19(27-15(2)28)18-14-20(29)22(35-5)11-9-17(18)23(16)25(32-4)24(21)31-3/h9,11,13-14,19H,6-8,10,12H2,1-5H3,(H,27,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.6 g/mol  logS: -6.56621  SlogP: 4.60957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0828358  Sterimol/B1: 4.32009  Sterimol/B2: 5.28509  Sterimol/B3: 6.50576
  Sterimol/B4: 6.59267  Sterimol/L: 21.4435 
 
 Surface and Volume Properties
  Accessible surface: 803.244  Positive charged surface: 551.89  Negative charged surface: 251.354  Volume: 466.375
  Hydrophobic surface: 616.512  Hydrophilic surface: 186.732
 
 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.