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ASINEX-ZINC00837475

MMsINC code: MMs00187186

Type: Neutral
Formula: C22H22N2O5S2
SMILES:   s1cccc1C(=O)Nc1cc(OC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2)ccc1
InChI:   InChI=1/C22H22N2O5S2/c1-3-24(4-2)31(27,28)19-11-5-8-16(14-19)22(26)29-18-10-6-9-17(15-18)23-21(25)20-12-7-13-30-20/h5-15H,3-4H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.6431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.559 g/mol  logS: -5.84358  SlogP: 4.2501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541897  Sterimol/B1: 3.08972  Sterimol/B2: 4.28094  Sterimol/B3: 6.06352
  Sterimol/B4: 7.14899  Sterimol/L: 22.0463 
 
 Surface and Volume Properties
  Accessible surface: 729.582  Positive charged surface: 377.344  Negative charged surface: 352.239  Volume: 412.5
  Hydrophobic surface: 566.906  Hydrophilic surface: 162.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.