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


PUBCHEM-ZINC06385693

 MMsINC code: MMs03699930
Type: Neutral
Formula: C11H13N3O3S2
SMILES:   S1C(C)C(=O)N=C1Nc1scc(n1)CC(OCC)=O
InChI:   InChI=1/C11H13N3O3S2/c1-3-17-8(15)4-7-5-18-10(12-7)14-11-13-9(16)6(2)19-11/h5-6H,3-4H2,1-2H3,(H,12,13,14,16)/t6-/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)=23.6915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.375 g/mol  logS: -3.98764  SlogP: 1.67847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.030413  Sterimol/B1: 2.45254  Sterimol/B2: 2.69515  Sterimol/B3: 3.60276
  Sterimol/B4: 5.81068  Sterimol/L: 17.19 
 
 Surface and Volume Properties
  Accessible surface: 526.74  Positive charged surface: 318.567  Negative charged surface: 208.173  Volume: 253.375
  Hydrophobic surface: 301.489  Hydrophilic surface: 225.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.