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PUBCHEM-ZINC00990977

 MMsINC code: MMs02751226
Type: Neutral
Formula: C22H25N3O3S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)NC2CCCCC2)ccc1
InChI:   InChI=1/C22H25N3O3S2/c23-14-19-18-11-4-5-12-20(18)29-22(19)24-21(26)15-7-6-10-17(13-15)30(27,28)25-16-8-2-1-3-9-16/h6-7,10,13,16,25H,1-5,8-9,11-12H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.592 g/mol  logS: -6.06874  SlogP: 4.36182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629286  Sterimol/B1: 2.95588  Sterimol/B2: 4.10202  Sterimol/B3: 5.63884
  Sterimol/B4: 6.70564  Sterimol/L: 20.4653 
 
 Surface and Volume Properties
  Accessible surface: 701.452  Positive charged surface: 436.232  Negative charged surface: 265.22  Volume: 402.625
  Hydrophobic surface: 531.572  Hydrophilic surface: 169.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.