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IFLAB-ZINC02692913

 MMsINC code: MMs01994171
Type: Neutral
Formula: C18H21N3O5S2
SMILES:   s1ccc(C#N)c1NC(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1
InChI:   InChI=1/C18H21N3O5S2/c1-25-10-8-21(9-11-26-2)28(23,24)16-5-3-14(4-6-16)17(22)20-18-15(13-19)7-12-27-18/h3-7,12H,8-11H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=107.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.514 g/mol  logS: -3.86965  SlogP: 2.15558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501551  Sterimol/B1: 2.57349  Sterimol/B2: 2.78011  Sterimol/B3: 4.93766
  Sterimol/B4: 6.84603  Sterimol/L: 19.1333 
 
 Surface and Volume Properties
  Accessible surface: 644.821  Positive charged surface: 415.414  Negative charged surface: 229.407  Volume: 372.625
  Hydrophobic surface: 495.33  Hydrophilic surface: 149.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.