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PUBCHEM-ZINC06691914

 MMsINC code: MMs03839474
Type: Ionized
Formula: C13H25N4O2S+
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NCCC[NH3+]
InChI:   InChI=1/C13H24N4O2S/c14-6-3-7-15-11(18)5-2-1-4-10-12-9(8-20-10)16-13(19)17-12/h9-10,12H,1-8,14H2,(H,15,18)(H2,16,17,19)/p+1/t9-,10-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.64875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.435 g/mol  logS: -1.42243  SlogP: -0.5396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021532  Sterimol/B1: 2.35873  Sterimol/B2: 2.71633  Sterimol/B3: 3.79316
  Sterimol/B4: 6.03772  Sterimol/L: 20.055 
 
 Surface and Volume Properties
  Accessible surface: 594.633  Positive charged surface: 477.546  Negative charged surface: 117.087  Volume: 293
  Hydrophobic surface: 318.056  Hydrophilic surface: 276.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs03839473
PUBCHEM-ZINC06691914