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IBS-ZINC05342178

 MMsINC code: MMs01940207
Type: Tautomer
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)=156.367 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: 0.0847916  Sterimol/B1: 2.61733  Sterimol/B2: 3.42553  Sterimol/B3: 5.93393
  Sterimol/B4: 8.80343  Sterimol/L: 17.031 
 
 Surface and Volume Properties
  Accessible surface: 645.361  Positive charged surface: 342.546  Negative charged surface: 302.815  Volume: 371.5
  Hydrophobic surface: 514.038  Hydrophilic surface: 131.323
 
 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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Parent related molecule:


MMs01940206
IBS-ZINC05342178