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ENAMINE-ZINC02645354

 MMsINC code: MMs01271772
Type: Neutral
Formula: C22H25N3O3S2
SMILES:   s1c2c(nc1CCC(=O)N1CCN(S(=O)(=O)c3cc(C)c(cc3)C)CC1)cccc2
InChI:   InChI=1/C22H25N3O3S2/c1-16-7-8-18(15-17(16)2)30(27,28)25-13-11-24(12-14-25)22(26)10-9-21-23-19-5-3-4-6-20(19)29-21/h3-8,15H,9-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.592 g/mol  logS: -4.68992  SlogP: 3.37881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055192  Sterimol/B1: 2.44437  Sterimol/B2: 3.22868  Sterimol/B3: 5.26296
  Sterimol/B4: 8.33617  Sterimol/L: 20.6559 
 
 Surface and Volume Properties
  Accessible surface: 719.971  Positive charged surface: 432.257  Negative charged surface: 287.714  Volume: 406.75
  Hydrophobic surface: 616.763  Hydrophilic surface: 103.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.