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PUBCHEM-ZINC03778847

 MMsINC code: MMs03075802
Type: Neutral
Formula: C21H28N2O5S
SMILES:   s1cccc1C(=O)Nc1cc(C(OCC)=O)c(OCC(O)CNC(C)(C)C)cc1
InChI:   InChI=1/C21H28N2O5S/c1-5-27-20(26)16-11-14(23-19(25)18-7-6-10-29-18)8-9-17(16)28-13-15(24)12-22-21(2,3)4/h6-11,15,22,24H,5,12-13H2,1-4H3,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.53 g/mol  logS: -4.46689  SlogP: 3.3049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247184  Sterimol/B1: 2.5661  Sterimol/B2: 3.44608  Sterimol/B3: 3.79699
  Sterimol/B4: 10.5977  Sterimol/L: 21.7894 
 
 Surface and Volume Properties
  Accessible surface: 754.436  Positive charged surface: 473.849  Negative charged surface: 280.587  Volume: 401
  Hydrophobic surface: 553.922  Hydrophilic surface: 200.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03075803
PUBCHEM-ZINC03778847