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


CHEMBLOCK-ZINC02331051

 MMsINC code: MMs00531205
Type: Neutral
Formula: C14H19N4S+
SMILES:   S=C(Nc1cc(ccc1C)C)NCCc1[nH]c[nH+]c1
InChI:   InChI=1/C14H18N4S/c1-10-3-4-11(2)13(7-10)18-14(19)16-6-5-12-8-15-9-17-12/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)(H2,16,18,19)/p+1

Download   format file 
Drug Similarity  |  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)=38.5572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.4 g/mol  logS: -3.84134  SlogP: 1.97471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303516  Sterimol/B1: 2.13808  Sterimol/B2: 3.14643  Sterimol/B3: 3.9245
  Sterimol/B4: 7.67093  Sterimol/L: 16.8822 
 
 Surface and Volume Properties
  Accessible surface: 553.052  Positive charged surface: 400.657  Negative charged surface: 152.394  Volume: 279.25
  Hydrophobic surface: 363.562  Hydrophilic surface: 189.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00531206
CHEMBLOCK-ZINC02331051