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PUBCHEM-ZINC06232837

 MMsINC code: MMs03626418
Type: Neutral
Formula: C23H26N2O3S
SMILES:   s1cc(nc1COc1ccccc1)-c1n(CC2CCCCC2)c(C)c(c1)C(O)=O
InChI:   InChI=1/C23H26N2O3S/c1-16-19(23(26)27)12-21(25(16)13-17-8-4-2-5-9-17)20-15-29-22(24-20)14-28-18-10-6-3-7-11-18/h3,6-7,10-12,15,17H,2,4-5,8-9,13-14H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -5.06298  SlogP: 6.31032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081812  Sterimol/B1: 3.59019  Sterimol/B2: 4.5359  Sterimol/B3: 4.94806
  Sterimol/B4: 8.30768  Sterimol/L: 18.065 
 
 Surface and Volume Properties
  Accessible surface: 689.76  Positive charged surface: 419.532  Negative charged surface: 270.228  Volume: 395.25
  Hydrophobic surface: 567.884  Hydrophilic surface: 121.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03626419
PUBCHEM-ZINC06232837