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


NCID-ZINC01865998

 MMsINC code: MMs02375170
Type: Neutral
Formula: C10H16N4O2S
SMILES:   S=C(NC)C=1C(=O)N(CC)C(=O)N(CC)C=1N
InChI:   InChI=1/C10H16N4O2S/c1-4-13-7(11)6(8(17)12-3)9(15)14(5-2)10(13)16/h4-5,11H2,1-3H3,(H,12,17)

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)=14.4993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.33 g/mol  logS: -2.31873  SlogP: 0.0075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111132  Sterimol/B1: 2.405  Sterimol/B2: 3.46788  Sterimol/B3: 3.96823
  Sterimol/B4: 8.64934  Sterimol/L: 11.3519 
 
 Surface and Volume Properties
  Accessible surface: 462.661  Positive charged surface: 315.92  Negative charged surface: 146.741  Volume: 236.375
  Hydrophobic surface: 253.733  Hydrophilic surface: 208.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.