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ASINEX-ZINC00924414

 MMsINC code: MMs00222851
Type: Neutral
Formula: C22H24N2O2S
SMILES:   S(CC(=O)Nc1cc(ccc1OC)C)c1nc2c(cc1C)c(cc(c2)C)C
InChI:   InChI=1/C22H24N2O2S/c1-13-6-7-20(26-5)19(9-13)23-21(25)12-27-22-16(4)11-17-15(3)8-14(2)10-18(17)24-22/h6-11H,12H2,1-5H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -6.93512  SlogP: 5.20788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189894  Sterimol/B1: 2.17537  Sterimol/B2: 3.22942  Sterimol/B3: 4.20372
  Sterimol/B4: 8.46534  Sterimol/L: 18.9255 
 
 Surface and Volume Properties
  Accessible surface: 689.824  Positive charged surface: 450.337  Negative charged surface: 234.353  Volume: 375.875
  Hydrophobic surface: 603.973  Hydrophilic surface: 85.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.