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PUBCHEM-ZINC01439224

 MMsINC code: MMs02805789
Type: Neutral
Formula: C22H25N3O3S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(cc1)C
InChI:   InChI=1/C22H25N3O3S2/c1-15-9-10-16(13-20(15)30(27,28)25-11-5-2-6-12-25)21(26)24-22-18(14-23)17-7-3-4-8-19(17)29-22/h9-10,13H,2-8,11-12H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=85.0919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.592 g/mol  logS: -5.5878  SlogP: 4.23384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292453  Sterimol/B1: 2.76955  Sterimol/B2: 3.87298  Sterimol/B3: 3.94234
  Sterimol/B4: 7.26625  Sterimol/L: 20.403 
 
 Surface and Volume Properties
  Accessible surface: 687.1  Positive charged surface: 426.292  Negative charged surface: 260.807  Volume: 402.75
  Hydrophobic surface: 538.707  Hydrophilic surface: 148.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.