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


PUBCHEM-ZINC04214109

 MMsINC code: MMs03101890
Type: Neutral
Formula: C14H20N2O4S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C\C=C\CC
InChI:   InChI=1/C14H20N2O4S/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16/h5-6,9-10,12H,4,7H2,1-3H3,(H,15,17)(H,19,20)/b6-5+/t9-,10+,12-/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)=108.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -3.18746  SlogP: 0.9744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933303  Sterimol/B1: 3.12767  Sterimol/B2: 3.74616  Sterimol/B3: 4.90658
  Sterimol/B4: 5.19533  Sterimol/L: 16.3018 
 
 Surface and Volume Properties
  Accessible surface: 554.705  Positive charged surface: 314.303  Negative charged surface: 206.656  Volume: 287.375
  Hydrophobic surface: 288.167  Hydrophilic surface: 266.538
 
 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


MMs03101891
PUBCHEM-ZINC04214109