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IFLAB-ZINC04850468

 MMsINC code: MMs02064478
Type: Neutral
Formula: C19H22N2O4S2
SMILES:   s1cccc1S(=O)(=O)N1CCOC12CCN(CC2)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H22N2O4S2/c1-15-4-6-16(7-5-15)18(22)20-10-8-19(9-11-20)21(12-13-25-19)27(23,24)17-3-2-14-26-17/h2-7,14H,8-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=270.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.527 g/mol  logS: -4.47167  SlogP: 2.70992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137444  Sterimol/B1: 3.29941  Sterimol/B2: 5.02059  Sterimol/B3: 5.68907
  Sterimol/B4: 6.10749  Sterimol/L: 14.7772 
 
 Surface and Volume Properties
  Accessible surface: 594.811  Positive charged surface: 333.225  Negative charged surface: 261.586  Volume: 352.75
  Hydrophobic surface: 517.142  Hydrophilic surface: 77.669
 
 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.