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


ENAMINE-ZINC00160548

 MMsINC code: MMs01225893
Type: Neutral
Formula: C16H14N4O3S
SMILES:   s1c2N=CN(CC(=O)NC(=O)NC)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C16H14N4O3S/c1-17-16(23)19-13(21)8-20-9-18-14-11(15(20)22)7-12(24-14)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H2,17,19,21,23)

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)=34.5892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.379 g/mol  logS: -4.74303  SlogP: 1.9863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377358  Sterimol/B1: 2.44586  Sterimol/B2: 2.58999  Sterimol/B3: 4.54481
  Sterimol/B4: 6.44387  Sterimol/L: 19.5323 
 
 Surface and Volume Properties
  Accessible surface: 576.629  Positive charged surface: 343.087  Negative charged surface: 233.542  Volume: 303.125
  Hydrophobic surface: 397.517  Hydrophilic surface: 179.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.