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ASINEX-ZINC04140208

 MMsINC code: MMs00309996
Type: Neutral
Formula: C22H22N2O4S
SMILES:   S(C1CC(=O)N(C1=O)c1ccc(N2CCCCC2)cc1)c1ccccc1C(O)=O
InChI:   InChI=1/C22H22N2O4S/c25-20-14-19(29-18-7-3-2-6-17(18)22(27)28)21(26)24(20)16-10-8-15(9-11-16)23-12-4-1-5-13-23/h2-3,6-11,19H,1,4-5,12-14H2,(H,27,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -5.36575  SlogP: 3.7993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688773  Sterimol/B1: 2.38624  Sterimol/B2: 2.91491  Sterimol/B3: 5.7917
  Sterimol/B4: 8.28563  Sterimol/L: 18.3642 
 
 Surface and Volume Properties
  Accessible surface: 655.463  Positive charged surface: 411.306  Negative charged surface: 244.157  Volume: 371.125
  Hydrophobic surface: 479.904  Hydrophilic surface: 175.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00309997
ASINEX-ZINC04140208