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ASINEX-ZINC01351075

 MMsINC code: MMs00242962
Type: Neutral
Formula: C22H28N2O5S2
SMILES:   S(=O)(=O)(N1CCCCC1C)c1ccc(S(=O)(=O)NCC2OCCc3c2cccc3)cc1
InChI:   InChI=1/C22H28N2O5S2/c1-17-6-4-5-14-24(17)31(27,28)20-11-9-19(10-12-20)30(25,26)23-16-22-21-8-3-2-7-18(21)13-15-29-22/h2-3,7-12,17,22-23H,4-6,13-16H2,1H3/t17-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.607 g/mol  logS: -4.31219  SlogP: 2.93747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696126  Sterimol/B1: 3.33657  Sterimol/B2: 3.37214  Sterimol/B3: 6.09258
  Sterimol/B4: 7.21771  Sterimol/L: 18.7327 
 
 Surface and Volume Properties
  Accessible surface: 707.03  Positive charged surface: 433.038  Negative charged surface: 273.991  Volume: 411.375
  Hydrophobic surface: 555.959  Hydrophilic surface: 151.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.