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PUBCHEM-ZINC04924876

 MMsINC code: MMs03184097
Type: Neutral
Formula: C16H25N3O4S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCCC(OC)=O)CCC(C)C
InChI:   InChI=1/C16H25N3O4S/c1-12(2)7-9-19(14(21)5-4-6-15(22)23-3)11-13(20)18-16-17-8-10-24-16/h8,10,12H,4-7,9,11H2,1-3H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.459 g/mol  logS: -3.05812  SlogP: 2.2996  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.067685  Sterimol/B1: 2.68568  Sterimol/B2: 3.29474  Sterimol/B3: 4.73848
  Sterimol/B4: 10.1971  Sterimol/L: 18.6185 
 
 Surface and Volume Properties
  Accessible surface: 650.857  Positive charged surface: 459.103  Negative charged surface: 191.753  Volume: 340.375
  Hydrophobic surface: 471.782  Hydrophilic surface: 179.075
 
 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.