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


PUBCHEM-ZINC06491743

 MMsINC code: MMs03765364
Type: Ionized
Formula: C9H10N3O4S-
SMILES:   S=C1NC(=O)C(=CN1C(CC(=O)N)C(=O)[O-])C
InChI:   InChI=1/C9H11N3O4S/c1-4-3-12(9(17)11-7(4)14)5(8(15)16)2-6(10)13/h3,5H,2H2,1H3,(H2,10,13)(H,15,16)(H,11,14,17)/p-1/t5-/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)=5.79536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.262 g/mol  logS: -2.21268  SlogP: -2.3992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348458  Sterimol/B1: 2.15317  Sterimol/B2: 4.2506  Sterimol/B3: 4.3107
  Sterimol/B4: 7.27267  Sterimol/L: 10.5299 
 
 Surface and Volume Properties
  Accessible surface: 434.612  Positive charged surface: 213.97  Negative charged surface: 220.643  Volume: 211.875
  Hydrophobic surface: 125.748  Hydrophilic surface: 308.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs03765363
PUBCHEM-ZINC06491743