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IFLAB-ZINC04337089

 MMsINC code: MMs02042918
Type: Neutral
Formula: C17H19N3O5S2
SMILES:   s1cccc1S(=O)(=O)N1CCOC1CNC(=O)C(=O)NCc1ccccc1
InChI:   InChI=1/C17H19N3O5S2/c21-16(18-11-13-5-2-1-3-6-13)17(22)19-12-14-20(8-9-25-14)27(23,24)15-7-4-10-26-15/h1-7,10,14H,8-9,11-12H2,(H,18,21)(H,19,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.487 g/mol  logS: -3.5487  SlogP: 0.7941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521812  Sterimol/B1: 3.31675  Sterimol/B2: 3.63854  Sterimol/B3: 3.92206
  Sterimol/B4: 6.27646  Sterimol/L: 20.1395 
 
 Surface and Volume Properties
  Accessible surface: 656.427  Positive charged surface: 359.17  Negative charged surface: 297.257  Volume: 353.375
  Hydrophobic surface: 500.662  Hydrophilic surface: 155.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.