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ASINEX-ZINC00884992

 MMsINC code: MMs00207645
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S=C(Nc1ccc(cc1C)C)N(CC1=Cc2cc(OC)ccc2NC1=O)CCO
InChI:   InChI=1/C22H25N3O3S/c1-14-4-6-19(15(2)10-14)24-22(29)25(8-9-26)13-17-11-16-12-18(28-3)5-7-20(16)23-21(17)27/h4-7,10-12,26H,8-9,13H2,1-3H3,(H,23,27)(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -5.89225  SlogP: 3.33884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535805  Sterimol/B1: 2.52083  Sterimol/B2: 3.4324  Sterimol/B3: 4.5505
  Sterimol/B4: 9.04109  Sterimol/L: 19.8289 
 
 Surface and Volume Properties
  Accessible surface: 672.75  Positive charged surface: 454.201  Negative charged surface: 218.549  Volume: 391.125
  Hydrophobic surface: 524.843  Hydrophilic surface: 147.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.