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


NCID-ZINC05202925

 MMsINC code: MMs02448500
Type: Neutral
Formula: C14H19N3O5S2
SMILES:   S(CC(NC(=O)\C=C/C=1C(=O)NC(=O)NC=1C)C(OC)=O)CSC
InChI:   InChI=1/C14H19N3O5S2/c1-8-9(12(19)17-14(21)15-8)4-5-11(18)16-10(13(20)22-2)6-24-7-23-3/h4-5,10H,6-7H2,1-3H3,(H,16,18)(H2,15,17,19,21)/b5-4-/t10-/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)=44.7444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.454 g/mol  logS: -3.50462  SlogP: 0.3675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966771  Sterimol/B1: 2.09481  Sterimol/B2: 2.77567  Sterimol/B3: 4.36004
  Sterimol/B4: 9.94149  Sterimol/L: 15.3703 
 
 Surface and Volume Properties
  Accessible surface: 620.309  Positive charged surface: 400.399  Negative charged surface: 219.909  Volume: 326.5
  Hydrophobic surface: 372.934  Hydrophilic surface: 247.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.