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IBS-ZINC05342178

 MMsINC code: MMs01940206
Type: Neutral
Formula: C22H22N2O4S
SMILES:   S1(=O)(=O)CC(N\C=C\2/c3c(cccc3)C(=O)N(c3cccc(C)c3C)C/2=O)CC1
InChI:   InChI=1/C22H22N2O4S/c1-14-6-5-9-20(15(14)2)24-21(25)18-8-4-3-7-17(18)19(22(24)26)12-23-16-10-11-29(27,28)13-16/h3-9,12,16,23H,10-11,13H2,1-2H3/b19-12-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -4.90386  SlogP: 2.60804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1127  Sterimol/B1: 2.33518  Sterimol/B2: 2.60801  Sterimol/B3: 5.99713
  Sterimol/B4: 10.577  Sterimol/L: 16.2033 
 
 Surface and Volume Properties
  Accessible surface: 656.99  Positive charged surface: 352.666  Negative charged surface: 304.323  Volume: 373
  Hydrophobic surface: 537.497  Hydrophilic surface: 119.493
 
 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


MMs01940207
IBS-ZINC05342178