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PUBCHEM-ZINC04827924

 MMsINC code: MMs03176335
Type: Neutral
Formula: C21H28N2O5S
SMILES:   s1cc(nc1CN(C(=O)COCc1ccccc1)CCCOCC)C(OCC)=O
InChI:   InChI=1/C21H28N2O5S/c1-3-26-12-8-11-23(13-19-22-18(16-29-19)21(25)28-4-2)20(24)15-27-14-17-9-6-5-7-10-17/h5-7,9-10,16H,3-4,8,11-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.53 g/mol  logS: -3.57049  SlogP: 3.8246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562047  Sterimol/B1: 3.15796  Sterimol/B2: 4.01479  Sterimol/B3: 6.55544
  Sterimol/B4: 9.20505  Sterimol/L: 19.8313 
 
 Surface and Volume Properties
  Accessible surface: 789.61  Positive charged surface: 522.838  Negative charged surface: 266.773  Volume: 407.75
  Hydrophobic surface: 640.468  Hydrophilic surface: 149.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.