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ASINEX-ZINC06680328

 MMsINC code: MMs00444157
Type: Neutral
Formula: C17H19N3O3S3
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1scc(S(=O)(=O)N(CC)C)c1
InChI:   InChI=1/C17H19N3O3S3/c1-3-20(2)26(22,23)11-8-15(24-10-11)16(21)19-17-13(9-18)12-6-4-5-7-14(12)25-17/h8,10H,3-7H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=51.1496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.555 g/mol  logS: -4.80706  SlogP: 3.45272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407596  Sterimol/B1: 2.25804  Sterimol/B2: 4.60441  Sterimol/B3: 5.36026
  Sterimol/B4: 5.50177  Sterimol/L: 18.4383 
 
 Surface and Volume Properties
  Accessible surface: 629.495  Positive charged surface: 364.175  Negative charged surface: 265.32  Volume: 350.25
  Hydrophobic surface: 451.712  Hydrophilic surface: 177.783
 
 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.