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PUBCHEM-ZINC06758129

 MMsINC code: MMs03853582
Type: Neutral
Formula: C17H25N3O4S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCC(OCC)=O)C1CCCCC1
InChI:   InChI=1/C17H25N3O4S/c1-2-24-16(23)9-8-15(22)20(13-6-4-3-5-7-13)12-14(21)19-17-18-10-11-25-17/h10-11,13H,2-9,12H2,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.47 g/mol  logS: -3.09528  SlogP: 2.5862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104104  Sterimol/B1: 3.21564  Sterimol/B2: 4.31913  Sterimol/B3: 4.44525
  Sterimol/B4: 10.3336  Sterimol/L: 16.2811 
 
 Surface and Volume Properties
  Accessible surface: 646.786  Positive charged surface: 465.055  Negative charged surface: 181.731  Volume: 343.75
  Hydrophobic surface: 502.919  Hydrophilic surface: 143.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.