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


ENAMINE-ZINC03233275

 MMsINC code: MMs01320273
Type: Ionized
Formula: C18H11N4O4S-
SMILES:   s1c2c(nc1NC(=O)CN1N=C(c3c(cccc3)C1=O)C(=O)[O-])cccc2
InChI:   InChI=1/C18H12N4O4S/c23-14(20-18-19-12-7-3-4-8-13(12)27-18)9-22-16(24)11-6-2-1-5-10(11)15(21-22)17(25)26/h1-8H,9H2,(H,25,26)(H,19,20,23)/p-1

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)=90.6664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.376 g/mol  logS: -5.62503  SlogP: 0.8448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591514  Sterimol/B1: 3.34507  Sterimol/B2: 3.94239  Sterimol/B3: 4.25726
  Sterimol/B4: 6.75068  Sterimol/L: 18.844 
 
 Surface and Volume Properties
  Accessible surface: 600.555  Positive charged surface: 288.146  Negative charged surface: 312.409  Volume: 320.125
  Hydrophobic surface: 382.901  Hydrophilic surface: 217.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs01320272
ENAMINE-ZINC03233275