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PUBCHEM-ZINC04806808

 MMsINC code: MMs03173670
Type: Ionized
Formula: C19H34N5O2S+
SMILES:   s1cc(nc1NC(=O)CN(CC[NH+](CC)CC)C(=O)NC1CCCCC1)C
InChI:   InChI=1/C19H33N5O2S/c1-4-23(5-2)11-12-24(19(26)21-16-9-7-6-8-10-16)13-17(25)22-18-20-15(3)14-27-18/h14,16H,4-13H2,1-3H3,(H,21,26)(H,20,22,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.58 g/mol  logS: -3.27859  SlogP: 1.65902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092794  Sterimol/B1: 2.76031  Sterimol/B2: 3.5081  Sterimol/B3: 5.39842
  Sterimol/B4: 10.525  Sterimol/L: 17.0711 
 
 Surface and Volume Properties
  Accessible surface: 723.129  Positive charged surface: 520.635  Negative charged surface: 202.494  Volume: 404.25
  Hydrophobic surface: 583.808  Hydrophilic surface: 139.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03173669
PUBCHEM-ZINC04806808