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


CHEMBRIDGE-ZINC00313838

 MMsINC code: MMs00607036
Type: Neutral
Formula: C12H15N3OS
SMILES:   s1c2CCCc2c2c1N=C(N(N)C2=O)CCC
InChI:   InChI=1/C12H15N3OS/c1-2-4-9-14-11-10(12(16)15(9)13)7-5-3-6-8(7)17-11/h2-6,13H2,1H3

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)=76.1673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.338 g/mol  logS: -3.43433  SlogP: 2.39634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258122  Sterimol/B1: 2.72241  Sterimol/B2: 2.83162  Sterimol/B3: 3.43448
  Sterimol/B4: 5.82507  Sterimol/L: 14.506 
 
 Surface and Volume Properties
  Accessible surface: 462.266  Positive charged surface: 319.124  Negative charged surface: 143.142  Volume: 230.875
  Hydrophobic surface: 341.84  Hydrophilic surface: 120.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.