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IBS-ZINC05248821

 MMsINC code: MMs01934676
Type: Tautomer
Formula: C22H25NO5S
SMILES:   s1cccc1C\1N(CCCOC)C(=O)C(=O)/C/1=C(\O)/c1ccc(OC(C)C)cc1
InChI:   InChI=1/C22H25NO5S/c1-14(2)28-16-9-7-15(8-10-16)20(24)18-19(17-6-4-13-29-17)23(11-5-12-27-3)22(26)21(18)25/h4,6-10,13-14,19,24H,5,11-12H2,1-3H3/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.51 g/mol  logS: -4.71848  SlogP: 4.089  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0549992  Sterimol/B1: 2.70593  Sterimol/B2: 3.47786  Sterimol/B3: 4.25607
  Sterimol/B4: 8.48403  Sterimol/L: 20.1546 
 
 Surface and Volume Properties
  Accessible surface: 705.176  Positive charged surface: 446.699  Negative charged surface: 258.477  Volume: 393
  Hydrophobic surface: 558.568  Hydrophilic surface: 146.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01934673
IBS-ZINC05248821