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


KEYORGANICS-ZINC04108237

 MMsINC code: MMs02123947
Type: Neutral
Formula: C12H13N3O2S
SMILES:   s1ccnc1-n1c(C)c(cc1C)C(=O)C(=O)NC
InChI:   InChI=1/C12H13N3O2S/c1-7-6-9(10(16)11(17)13-3)8(2)15(7)12-14-4-5-18-12/h4-6H,1-3H3,(H,13,17)

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)=79.4668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -2.1216  SlogP: 1.47934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218991  Sterimol/B1: 2.22711  Sterimol/B2: 2.80002  Sterimol/B3: 3.08207
  Sterimol/B4: 6.94584  Sterimol/L: 15.67 
 
 Surface and Volume Properties
  Accessible surface: 469.853  Positive charged surface: 297.272  Negative charged surface: 172.581  Volume: 241.5
  Hydrophobic surface: 371.781  Hydrophilic surface: 98.072
 
 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.