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


PUBCHEM-ZINC03870359

 MMsINC code: MMs03079499
Type: Ionized
Formula: C19H18N5O3S2-
SMILES:   s1c(ccc1/C(=N\C(=O)C(CCc1ccccc1)CS)/C(=O)[O-])Cn1nnnc1
InChI:   InChI=1/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/p-1/b21-17+/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)=80.3267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.517 g/mol  logS: -5.08977  SlogP: 1.29367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0839235  Sterimol/B1: 2.4799  Sterimol/B2: 3.74576  Sterimol/B3: 4.02249
  Sterimol/B4: 10.9388  Sterimol/L: 15.5165 
 
 Surface and Volume Properties
  Accessible surface: 652.284  Positive charged surface: 291.777  Negative charged surface: 325.622  Volume: 379.625
  Hydrophobic surface: 418.883  Hydrophilic surface: 233.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  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:  
   
Parent related molecule:


MMs03079498
PUBCHEM-ZINC03870359