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


FDA-ZINC03830405

 MMsINC code: MMs01726223
Type: Neutral
Formula: C14H14N8O4S3
SMILES:   s1c(nnc1SCC=1CSC2N(C(=O)C2NC(=O)Cn2nnnc2)C=1C(O)=O)C
InChI:   InChI=1/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1

Download   format file 
Drug Similarity  
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)=108.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.516 g/mol  logS: -3.96195  SlogP: -0.36968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513404  Sterimol/B1: 3.43606  Sterimol/B2: 3.44196  Sterimol/B3: 5.02874
  Sterimol/B4: 5.20492  Sterimol/L: 21.8541 
 
 Surface and Volume Properties
  Accessible surface: 665.359  Positive charged surface: 308.553  Negative charged surface: 287.659  Volume: 354.375
  Hydrophobic surface: 356.031  Hydrophilic surface: 309.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01726224
FDA-ZINC03830405