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IFLAB-ZINC04586304

 MMsINC code: MMs02064254
Type: Neutral
Formula: C17H24N2O6S
SMILES:   S(=O)(=O)(N1CCOC12CCN(CC2)C(=O)COC)c1ccc(OC)cc1
InChI:   InChI=1/C17H24N2O6S/c1-23-13-16(20)18-9-7-17(8-10-18)19(11-12-25-17)26(21,22)15-5-3-14(24-2)4-6-15/h3-6H,7-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=254.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.453 g/mol  logS: -2.45786  SlogP: 0.6812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111592  Sterimol/B1: 2.22926  Sterimol/B2: 3.49861  Sterimol/B3: 4.72176
  Sterimol/B4: 9.27697  Sterimol/L: 15.9028 
 
 Surface and Volume Properties
  Accessible surface: 587.135  Positive charged surface: 433.83  Negative charged surface: 153.305  Volume: 336.375
  Hydrophobic surface: 487.509  Hydrophilic surface: 99.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.