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ASINEX-ZINC01340097

 MMsINC code: MMs00239508
Type: Neutral
Formula: C23H22ClN3O3S
SMILES:   Clc1ccc(cc1)-c1n(C2CCCC2)c(SCC(=O)Nc2cc3OCOc3cc2)nc1
InChI:   InChI=1/C23H22ClN3O3S/c24-16-7-5-15(6-8-16)19-12-25-23(27(19)18-3-1-2-4-18)31-13-22(28)26-17-9-10-20-21(11-17)30-14-29-20/h5-12,18H,1-4,13-14H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.966 g/mol  logS: -7.54317  SlogP: 5.8736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233954  Sterimol/B1: 2.45762  Sterimol/B2: 3.11645  Sterimol/B3: 3.78581
  Sterimol/B4: 7.86811  Sterimol/L: 23.463 
 
 Surface and Volume Properties
  Accessible surface: 708.929  Positive charged surface: 435.349  Negative charged surface: 273.58  Volume: 404.125
  Hydrophobic surface: 583.195  Hydrophilic surface: 125.734
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.