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PHARMEK-ZINC04311829

 MMsINC code: MMs02624428
Type: Tautomer
Formula: C22H24N2O4S
SMILES:   s1cccc1C\1N(CCCN2CCOCC2)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C22H24N2O4S/c25-20(16-6-2-1-3-7-16)18-19(17-8-4-15-29-17)24(22(27)21(18)26)10-5-9-23-11-13-28-14-12-23/h1-4,6-8,15,19,25H,5,9-14H2/b20-18+/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -4.06041  SlogP: 2.9876  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.090239  Sterimol/B1: 3.38872  Sterimol/B2: 3.88046  Sterimol/B3: 5.14183
  Sterimol/B4: 6.99547  Sterimol/L: 18.7995 
 
 Surface and Volume Properties
  Accessible surface: 656.536  Positive charged surface: 430.783  Negative charged surface: 225.753  Volume: 383.125
  Hydrophobic surface: 554.604  Hydrophilic surface: 101.932
 
 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:


MMs02624425
PHARMEK-ZINC04311829