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


NCID-ZINC01564880

 MMsINC code: MMs02226488
Type: Ionized
Formula: C11H10N3O3S2-
SMILES:   s1cc(nc1-c1nc(sc1)CCNC(=O)C)C(=O)[O-]
InChI:   InChI=1/C11H11N3O3S2/c1-6(15)12-3-2-9-13-7(4-18-9)10-14-8(5-19-10)11(16)17/h4-5H,2-3H2,1H3,(H,12,15)(H,16,17)/p-1

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)=34.5443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.351 g/mol  logS: -2.20815  SlogP: 0.30867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183627  Sterimol/B1: 2.80126  Sterimol/B2: 2.90771  Sterimol/B3: 3.48088
  Sterimol/B4: 5.11551  Sterimol/L: 17.8891 
 
 Surface and Volume Properties
  Accessible surface: 518.239  Positive charged surface: 244.269  Negative charged surface: 273.97  Volume: 245.875
  Hydrophobic surface: 331.76  Hydrophilic surface: 186.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs02226487
NCID-ZINC01564880