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ASINEX-ZINC00891139

 MMsINC code: MMs00209455
Type: Neutral
Formula: C22H23N3O5S
SMILES:   S=C(Nc1ccc(OC)cc1)N(Cc1cc2c(nc1O)cc1OCCOc1c2)CCO
InChI:   InChI=1/C22H23N3O5S/c1-28-17-4-2-16(3-5-17)23-22(31)25(6-7-26)13-15-10-14-11-19-20(30-9-8-29-19)12-18(14)24-21(15)27/h2-5,10-12,26H,6-9,13H2,1H3,(H,23,31)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.508 g/mol  logS: -5.17897  SlogP: 3.1779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747926  Sterimol/B1: 2.33493  Sterimol/B2: 3.19625  Sterimol/B3: 4.54874
  Sterimol/B4: 11.5528  Sterimol/L: 17.4283 
 
 Surface and Volume Properties
  Accessible surface: 699.154  Positive charged surface: 500.499  Negative charged surface: 192.947  Volume: 397.375
  Hydrophobic surface: 511.384  Hydrophilic surface: 187.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.