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


ENAMINE-ZINC03418159

 MMsINC code: MMs01430248
Type: Neutral
Formula: C13H14N4O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)c1nccnc1)C
InChI:   InChI=1/C13H14N4O3S/c1-9(17-13(18)12-8-15-6-7-16-12)10-2-4-11(5-3-10)21(14,19)20/h2-9H,1H3,(H,17,18)(H2,14,19,20)/t9-/m0/s1

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)=47.5726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.346 g/mol  logS: -1.48937  SlogP: 0.7105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597747  Sterimol/B1: 2.20348  Sterimol/B2: 2.33263  Sterimol/B3: 4.9741
  Sterimol/B4: 6.99293  Sterimol/L: 16.269 
 
 Surface and Volume Properties
  Accessible surface: 531.293  Positive charged surface: 332.141  Negative charged surface: 199.153  Volume: 265.625
  Hydrophobic surface: 307.692  Hydrophilic surface: 223.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01430249
ENAMINE-ZINC03418159