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IFLAB-ZINC04850462

 MMsINC code: MMs02064472
Type: Neutral
Formula: C18H20N2O4S2
SMILES:   s1cccc1S(=O)(=O)N1CCOC12CCN(CC2)C(=O)c1ccccc1
InChI:   InChI=1/C18H20N2O4S2/c21-17(15-5-2-1-3-6-15)19-10-8-18(9-11-19)20(12-13-24-18)26(22,23)16-7-4-14-25-16/h1-7,14H,8-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=267.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -3.99775  SlogP: 2.4015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162716  Sterimol/B1: 3.25434  Sterimol/B2: 5.04877  Sterimol/B3: 5.28844
  Sterimol/B4: 6.1503  Sterimol/L: 13.6612 
 
 Surface and Volume Properties
  Accessible surface: 564.386  Positive charged surface: 308.42  Negative charged surface: 255.966  Volume: 333.25
  Hydrophobic surface: 484.252  Hydrophilic surface: 80.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.