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


PUBCHEM-ZINC00434910

 MMsINC code: MMs02683162
Type: Neutral
Formula: C14H11N3O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)\C=C(\C(=O)N)/C#N
InChI:   InChI=1/C14H11N3O4S/c15-8-10(14(16)18)7-11-3-6-13(21-11)9-1-4-12(5-2-9)22(17,19)20/h1-7H,(H2,16,18)(H2,17,19,20)/b10-7+

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)=17.6962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.325 g/mol  logS: -4.90314  SlogP: 0.986284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0173091  Sterimol/B1: 2.63938  Sterimol/B2: 3.38906  Sterimol/B3: 3.46995
  Sterimol/B4: 5.67219  Sterimol/L: 16.2242 
 
 Surface and Volume Properties
  Accessible surface: 521.786  Positive charged surface: 258.193  Negative charged surface: 263.593  Volume: 266.25
  Hydrophobic surface: 233.995  Hydrophilic surface: 287.791
 
 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


MMs02683163
PUBCHEM-ZINC00434910