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


NCID-ZINC04706618

 MMsINC code: MMs02395180
Type: Neutral
Formula: C10H14N2O4S
SMILES:   SCC1OC(N2C=C(C)C(=O)NC2=O)CC1O
InChI:   InChI=1/C10H14N2O4S/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(4-17)16-8/h3,6-8,13,17H,2,4H2,1H3,(H,11,14,15)/t6-,7+,8+/m1/s1

Download   format file 
Drug Similarity  |  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)=13.1668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.298 g/mol  logS: -1.48391  SlogP: -0.1523  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0677579  Sterimol/B1: 2.74495  Sterimol/B2: 3.0615  Sterimol/B3: 3.51307
  Sterimol/B4: 6.63429  Sterimol/L: 12.3041 
 
 Surface and Volume Properties
  Accessible surface: 451.709  Positive charged surface: 280.049  Negative charged surface: 171.659  Volume: 221.875
  Hydrophobic surface: 239.876  Hydrophilic surface: 211.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.