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IFLAB-ZINC04569409

 MMsINC code: MMs02059766
Type: Neutral
Formula: C17H25N3O6S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCOC)c1ccc(OC)cc1
InChI:   InChI=1/C17H25N3O6S/c1-25-11-9-18-16(21)17(22)19-12-13-4-3-10-20(13)27(23,24)15-7-5-14(26-2)6-8-15/h5-8,13H,3-4,9-12H2,1-2H3,(H,18,21)(H,19,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.468 g/mol  logS: -2.38898  SlogP: -0.2729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546637  Sterimol/B1: 3.32851  Sterimol/B2: 5.01266  Sterimol/B3: 5.06951
  Sterimol/B4: 6.02585  Sterimol/L: 20.7969 
 
 Surface and Volume Properties
  Accessible surface: 677.712  Positive charged surface: 490.372  Negative charged surface: 187.341  Volume: 361.375
  Hydrophobic surface: 516.845  Hydrophilic surface: 160.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.