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IFLAB-ZINC04569408

 MMsINC code: MMs02059765
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.461 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: 0.0526064  Sterimol/B1: 3.79149  Sterimol/B2: 4.05534  Sterimol/B3: 6.00363
  Sterimol/B4: 7.78599  Sterimol/L: 16.7771 
 
 Surface and Volume Properties
  Accessible surface: 672.959  Positive charged surface: 495.326  Negative charged surface: 177.633  Volume: 358.75
  Hydrophobic surface: 507.313  Hydrophilic surface: 165.646
 
 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.