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PUBCHEM-ZINC04605700

 MMsINC code: MMs03140817
Type: Ionized
Formula: C16H27N4O3S+
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(C)C)CC[NH+]1CCOCC1
InChI:   InChI=1/C16H26N4O3S/c1-13(2)11-15(22)20(5-4-19-6-8-23-9-7-19)12-14(21)18-16-17-3-10-24-16/h3,10,13H,4-9,11-12H2,1-2H3,(H,17,18,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.483 g/mol  logS: -2.52947  SlogP: -0.1286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994418  Sterimol/B1: 2.4138  Sterimol/B2: 3.18181  Sterimol/B3: 5.09823
  Sterimol/B4: 9.34607  Sterimol/L: 16.9717 
 
 Surface and Volume Properties
  Accessible surface: 642.355  Positive charged surface: 482.018  Negative charged surface: 160.337  Volume: 345.25
  Hydrophobic surface: 479.111  Hydrophilic surface: 163.244
 
 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:


MMs03140816
PUBCHEM-ZINC04605700