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


PUBCHEM-ZINC06524056

 MMsINC code: MMs03782130
Type: Neutral
Formula: C11H15ClN2O4S
SMILES:   ClCCC1=CN(C2SC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C11H15ClN2O4S/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h4,7-9,15-16H,1-3,5H2,(H,13,17,18)/t7-,8+,9+/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)=21.3035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.77 g/mol  logS: -1.78199  SlogP: 0.2358  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118035  Sterimol/B1: 2.87975  Sterimol/B2: 3.67781  Sterimol/B3: 3.90375
  Sterimol/B4: 4.75527  Sterimol/L: 15.2507 
 
 Surface and Volume Properties
  Accessible surface: 491.828  Positive charged surface: 297.587  Negative charged surface: 194.241  Volume: 252.375
  Hydrophobic surface: 212.405  Hydrophilic surface: 279.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.