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PUBCHEM-ZINC04592028

 MMsINC code: MMs03138967
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(C)(C)C)C1CCCCC1
InChI:   InChI=1/C17H27N3O2S/c1-17(2,3)11-15(22)20(13-7-5-4-6-8-13)12-14(21)19-16-18-9-10-23-16/h9-10,13H,4-8,11-12H2,1-3H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -4.35085  SlogP: 3.6791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162601  Sterimol/B1: 2.61834  Sterimol/B2: 3.24491  Sterimol/B3: 4.9429
  Sterimol/B4: 8.5766  Sterimol/L: 15.3909 
 
 Surface and Volume Properties
  Accessible surface: 591.802  Positive charged surface: 415.139  Negative charged surface: 176.662  Volume: 333
  Hydrophobic surface: 467.449  Hydrophilic surface: 124.353
 
 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.