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


IBS-ZINC00549983

 MMsINC code: MMs01753781
Type: Neutral
Formula: C10H14N2O3S
SMILES:   S=C1NC(=O)C(C(C(OCC)=O)C)=C(N1)C
InChI:   InChI=1/C10H14N2O3S/c1-4-15-9(14)5(2)7-6(3)11-10(16)12-8(7)13/h5H,4H2,1-3H3,(H2,11,12,13,16)/t5-/m1/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)=7.43489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -2.78283  SlogP: 0.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147262  Sterimol/B1: 3.06367  Sterimol/B2: 4.22235  Sterimol/B3: 4.22395
  Sterimol/B4: 4.69141  Sterimol/L: 14.5991 
 
 Surface and Volume Properties
  Accessible surface: 456.03  Positive charged surface: 264.27  Negative charged surface: 191.76  Volume: 217.375
  Hydrophobic surface: 230.335  Hydrophilic surface: 225.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.