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


NCID-ZINC01654996

 MMsINC code: MMs02293628
Type: Neutral
Formula: C11H18N4O2S
SMILES:   S=C(NCCCNC)CN1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H18N4O2S/c1-8-6-15(11(17)14-10(8)16)7-9(18)13-5-3-4-12-2/h6,12H,3-5,7H2,1-2H3,(H,13,18)(H,14,16,17)

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)=24.2318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.357 g/mol  logS: -1.70025  SlogP: -0.0315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046549  Sterimol/B1: 2.31519  Sterimol/B2: 3.54487  Sterimol/B3: 3.54975
  Sterimol/B4: 6.41343  Sterimol/L: 17.2298 
 
 Surface and Volume Properties
  Accessible surface: 519.02  Positive charged surface: 372.217  Negative charged surface: 146.803  Volume: 254.25
  Hydrophobic surface: 317.015  Hydrophilic surface: 202.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs02293629
NCID-ZINC01654996