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PUBCHEM-ZINC06692882

 MMsINC code: MMs03840569
Type: Ionized
Formula: C16H27N4O3S+
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(C)(C)C)CC[NH+]1CCOCC1
InChI:   InChI=1/C16H26N4O3S/c1-16(2,3)14(22)20(6-5-19-7-9-23-10-8-19)12-13(21)18-15-17-4-11-24-15/h4,11H,5-10,12H2,1-3H3,(H,17,18,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.483 g/mol  logS: -1.90257  SlogP: -0.1286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101213  Sterimol/B1: 2.23226  Sterimol/B2: 2.84802  Sterimol/B3: 4.72067
  Sterimol/B4: 9.70193  Sterimol/L: 16.9588 
 
 Surface and Volume Properties
  Accessible surface: 620.188  Positive charged surface: 458.413  Negative charged surface: 161.775  Volume: 347.25
  Hydrophobic surface: 462.485  Hydrophilic surface: 157.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03840568
PUBCHEM-ZINC06692882