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PUBCHEM-ZINC04408544

 MMsINC code: MMs03119778
Type: Neutral
Formula: C16H27N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCCCC)CCCOCC
InChI:   InChI=1/C16H27N3O3S/c1-3-5-6-8-15(21)19(10-7-11-22-4-2)13-14(20)18-16-17-9-12-23-16/h9,12H,3-8,10-11,13H2,1-2H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.476 g/mol  logS: -3.55133  SlogP: 2.9171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547214  Sterimol/B1: 2.37845  Sterimol/B2: 2.99212  Sterimol/B3: 3.76722
  Sterimol/B4: 12.4812  Sterimol/L: 17.8154 
 
 Surface and Volume Properties
  Accessible surface: 674.75  Positive charged surface: 496.724  Negative charged surface: 178.026  Volume: 341
  Hydrophobic surface: 526.589  Hydrophilic surface: 148.161
 
 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.