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ASINEX-ZINC00917146

 MMsINC code: MMs00219087
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S(CC(=O)N1CCCc2c1cccc2)c1oc(nn1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H21N3O4S/c1-26-17-10-9-15(12-18(17)27-2)20-22-23-21(28-20)29-13-19(25)24-11-5-7-14-6-3-4-8-16(14)24/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -7.35189  SlogP: 3.82527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00804985  Sterimol/B1: 2.87324  Sterimol/B2: 3.11952  Sterimol/B3: 3.15651
  Sterimol/B4: 7.27115  Sterimol/L: 22.3571 
 
 Surface and Volume Properties
  Accessible surface: 697.202  Positive charged surface: 459.711  Negative charged surface: 237.491  Volume: 374.75
  Hydrophobic surface: 550.927  Hydrophilic surface: 146.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.