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ENAMINE-ZINC04164960

 MMsINC code: MMs01532145
Type: Neutral
Formula: C21H28N2O5S
SMILES:   S1(=O)(=O)CC(N(C(=O)COC(=O)CCc2c3c([nH]c2)cccc3)CC(C)C)CC1
InChI:   InChI=1/C21H28N2O5S/c1-15(2)12-23(17-9-10-29(26,27)14-17)20(24)13-28-21(25)8-7-16-11-22-19-6-4-3-5-18(16)19/h3-6,11,15,17,22H,7-10,12-14H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.53 g/mol  logS: -3.25901  SlogP: 2.31537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0637279  Sterimol/B1: 2.25978  Sterimol/B2: 3.4443  Sterimol/B3: 4.83448
  Sterimol/B4: 9.9944  Sterimol/L: 18.4556 
 
 Surface and Volume Properties
  Accessible surface: 703.099  Positive charged surface: 416.881  Negative charged surface: 281.188  Volume: 391.875
  Hydrophobic surface: 490.961  Hydrophilic surface: 212.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.