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


IFLAB-ZINC02701564

 MMsINC code: MMs01996245
Type: Neutral
Formula: C16H19N3O4S2
SMILES:   s1cccc1\C=C\C(=O)NC(=S)N1CCNC(=O)C1CC(OCC)=O
InChI:   InChI=1/C16H19N3O4S2/c1-2-23-14(21)10-12-15(22)17-7-8-19(12)16(24)18-13(20)6-5-11-4-3-9-25-11/h3-6,9,12H,2,7-8,10H2,1H3,(H,17,22)(H,18,20,24)/b6-5+/t12-/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)=94.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.477 g/mol  logS: -4.37665  SlogP: 0.916  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113004  Sterimol/B1: 2.1337  Sterimol/B2: 4.58442  Sterimol/B3: 5.11082
  Sterimol/B4: 10.3626  Sterimol/L: 16.1934 
 
 Surface and Volume Properties
  Accessible surface: 632.551  Positive charged surface: 360.739  Negative charged surface: 271.812  Volume: 334.875
  Hydrophobic surface: 442.89  Hydrophilic surface: 189.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.