logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


KEYORGANICS-ZINC04024736

 MMsINC code: MMs02117005
Type: Neutral
Formula: C12H19N5S+2
SMILES:   s1c(cnc1N1CC[NH+](CC1)C)Cn1cc[nH+]c1
InChI:   InChI=1/C12H17N5S/c1-15-4-6-17(7-5-15)12-14-8-11(18-12)9-16-3-2-13-10-16/h2-3,8,10H,4-7,9H2,1H3/p+2

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=55.3229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.385 g/mol  logS: -1.20066  SlogP: -0.5919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844866  Sterimol/B1: 3.02635  Sterimol/B2: 3.41051  Sterimol/B3: 3.87658
  Sterimol/B4: 4.67845  Sterimol/L: 15.9342 
 
 Surface and Volume Properties
  Accessible surface: 508.782  Positive charged surface: 464.756  Negative charged surface: 44.0259  Volume: 263.125
  Hydrophobic surface: 325.079  Hydrophilic surface: 183.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02117006
KEYORGANICS-ZINC04024736


MMs02117007
KEYORGANICS-ZINC04024736