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PUBCHEM-ZINC04572836

 MMsINC code: MMs03136206
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCCCCC)CC(C)C
InChI:   InChI=1/C16H27N3O2S/c1-4-5-6-7-8-15(21)19(11-13(2)3)12-14(20)18-16-17-9-10-22-16/h9-10,13H,4-8,11-12H2,1-3H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -4.12568  SlogP: 3.5366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626515  Sterimol/B1: 3.38455  Sterimol/B2: 3.62447  Sterimol/B3: 3.66755
  Sterimol/B4: 9.06043  Sterimol/L: 18.5826 
 
 Surface and Volume Properties
  Accessible surface: 623.82  Positive charged surface: 439.178  Negative charged surface: 184.643  Volume: 329
  Hydrophobic surface: 469.43  Hydrophilic surface: 154.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.