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PUBCHEM-ZINC05592488

 MMsINC code: MMs03316592
Type: Neutral
Formula: C23H25NO3S
SMILES:   s1cc(nc1-c1ccc(cc1)COc1ccc(cc1C(C)(C)C)C)CC(O)=O
InChI:   InChI=1/C23H25NO3S/c1-15-5-10-20(19(11-15)23(2,3)4)27-13-16-6-8-17(9-7-16)22-24-18(14-28-22)12-21(25)26/h5-11,14H,12-13H2,1-4H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=106.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -7.12229  SlogP: 5.88849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683129  Sterimol/B1: 3.30741  Sterimol/B2: 3.82211  Sterimol/B3: 5.11984
  Sterimol/B4: 6.65602  Sterimol/L: 19.7993 
 
 Surface and Volume Properties
  Accessible surface: 688.332  Positive charged surface: 405.863  Negative charged surface: 282.469  Volume: 390
  Hydrophobic surface: 527.563  Hydrophilic surface: 160.769
 
 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


MMs03316593
PUBCHEM-ZINC05592488