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IFLAB-ZINC05239859

 MMsINC code: MMs02080301
Type: Ionized
Formula: C16H24N3OS+
SMILES:   s1c2c(nc1N(C(=O)C(C)C)CCC[NH+](C)C)cccc2
InChI:   InChI=1/C16H23N3OS/c1-12(2)15(20)19(11-7-10-18(3)4)16-17-13-8-5-6-9-14(13)21-16/h5-6,8-9,12H,7,10-11H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.454 g/mol  logS: -3.254  SlogP: 1.8199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787412  Sterimol/B1: 2.22287  Sterimol/B2: 3.57323  Sterimol/B3: 4.79554
  Sterimol/B4: 8.44194  Sterimol/L: 15.635 
 
 Surface and Volume Properties
  Accessible surface: 575.867  Positive charged surface: 425.993  Negative charged surface: 149.875  Volume: 315.375
  Hydrophobic surface: 453.276  Hydrophilic surface: 122.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02080300
IFLAB-ZINC05239859