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PUBCHEM-ZINC06410239

 MMsINC code: MMs03714252
Type: Neutral
Formula: C26H29N3O4S
SMILES:   S=C(N(Cc1cc2c(nc1O)c(C)c(cc2)C)Cc1cc2OCOc2cc1)NCC1OCCC1
InChI:   InChI=1/C26H29N3O4S/c1-16-5-7-19-11-20(25(30)28-24(19)17(16)2)14-29(26(34)27-12-21-4-3-9-31-21)13-18-6-8-22-23(10-18)33-15-32-22/h5-8,10-11,21H,3-4,9,12-15H2,1-2H3,(H,27,34)(H,28,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.601 g/mol  logS: -6.31008  SlogP: 4.87444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130387  Sterimol/B1: 2.32557  Sterimol/B2: 3.78929  Sterimol/B3: 5.72561
  Sterimol/B4: 11.3444  Sterimol/L: 18.1479 
 
 Surface and Volume Properties
  Accessible surface: 771.893  Positive charged surface: 519.981  Negative charged surface: 248.548  Volume: 453.375
  Hydrophobic surface: 587.727  Hydrophilic surface: 184.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.