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


IBS-ZINC03882008

 MMsINC code: MMs01871557
Type: Neutral
Formula: C10H16N2O4S
SMILES:   S1CC2NC(=O)NC2(O)C1CCCCC(O)=O
InChI:   InChI=1/C10H16N2O4S/c13-8(14)4-2-1-3-7-10(16)6(5-17-7)11-9(15)12-10/h6-7,16H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,10-/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)=31.6716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.314 g/mol  logS: -1.23038  SlogP: 0.1168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600963  Sterimol/B1: 2.34078  Sterimol/B2: 2.74959  Sterimol/B3: 3.53125
  Sterimol/B4: 6.04468  Sterimol/L: 15.202 
 
 Surface and Volume Properties
  Accessible surface: 461.899  Positive charged surface: 313.041  Negative charged surface: 148.858  Volume: 226.375
  Hydrophobic surface: 193.198  Hydrophilic surface: 268.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01871558
IBS-ZINC03882008