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


ENAMINE-ZINC03557972

 MMsINC code: MMs01507562
Type: Neutral
Formula: C18H16N4O3S
SMILES:   S(C(C(=O)NC(=O)NC)c1ccccc1)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C18H16N4O3S/c1-19-17(24)20-15(23)14(12-8-4-2-5-9-12)26-18-22-21-16(25-18)13-10-6-3-7-11-13/h2-11,14H,1H3,(H2,19,20,23,24)/t14-/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)=58.7443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.417 g/mol  logS: -7.14405  SlogP: 3.1211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601026  Sterimol/B1: 2.55364  Sterimol/B2: 2.87499  Sterimol/B3: 4.5773
  Sterimol/B4: 7.63915  Sterimol/L: 19.8198 
 
 Surface and Volume Properties
  Accessible surface: 631.064  Positive charged surface: 370.736  Negative charged surface: 260.327  Volume: 331
  Hydrophobic surface: 450.871  Hydrophilic surface: 180.193
 
 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.