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ENAMINE-ZINC03335417

 MMsINC code: MMs01379439
Type: Neutral
Formula: C22H25NO4S2
SMILES:   S(=O)(=O)(N(S(=O)(=O)c1cc2c(cc1)cccc2)C)c1cc(ccc1C)C(C)(C)C
InChI:   InChI=1/C22H25NO4S2/c1-16-10-12-19(22(2,3)4)15-21(16)29(26,27)23(5)28(24,25)20-13-11-17-8-6-7-9-18(17)14-20/h6-15H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.577 g/mol  logS: -7.22175  SlogP: 4.45512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245624  Sterimol/B1: 2.3002  Sterimol/B2: 4.3277  Sterimol/B3: 6.78994
  Sterimol/B4: 7.90346  Sterimol/L: 12.9539 
 
 Surface and Volume Properties
  Accessible surface: 565.583  Positive charged surface: 302.752  Negative charged surface: 257.028  Volume: 392.625
  Hydrophobic surface: 415.178  Hydrophilic surface: 150.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.