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IBS-ZINC04904369

 MMsINC code: MMs01907120
Type: Tautomer
Formula: C22H24N2O4S
SMILES:   s1cccc1C(=O)C1C(N(CC2OCCC2)C(=O)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H24N2O4S/c1-23(2)15-9-7-14(8-10-15)19-18(20(25)17-6-4-12-29-17)21(26)22(27)24(19)13-16-5-3-11-28-16/h4,6-10,12,16,18-19H,3,5,11,13H2,1-2H3/t16-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -4.19004  SlogP: 3.0401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195874  Sterimol/B1: 2.17524  Sterimol/B2: 2.72208  Sterimol/B3: 5.56685
  Sterimol/B4: 10.2139  Sterimol/L: 13.9754 
 
 Surface and Volume Properties
  Accessible surface: 598.15  Positive charged surface: 415.624  Negative charged surface: 182.527  Volume: 381.875
  Hydrophobic surface: 497.183  Hydrophilic surface: 100.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01907119
IBS-ZINC04904369