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ASINEX-ZINC00920870

 MMsINC code: MMs00220964
Type: Neutral
Formula: C22H24N2O2S2
SMILES:   s1ccc(C)c1CNc1sc2c(CCC2)c1C(=O)Nc1ccccc1OCC
InChI:   InChI=1/C22H24N2O2S2/c1-3-26-17-9-5-4-8-16(17)24-21(25)20-15-7-6-10-18(15)28-22(20)23-13-19-14(2)11-12-27-19/h4-5,8-9,11-12,23H,3,6-7,10,13H2,1-2H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -5.80256  SlogP: 6.13616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158962  Sterimol/B1: 2.55577  Sterimol/B2: 5.26343  Sterimol/B3: 6.70039
  Sterimol/B4: 8.32191  Sterimol/L: 15.6741 
 
 Surface and Volume Properties
  Accessible surface: 725.508  Positive charged surface: 443.874  Negative charged surface: 281.634  Volume: 393.875
  Hydrophobic surface: 659.266  Hydrophilic surface: 66.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.