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


ENAMINE-ZINC06566909

 MMsINC code: MMs01675884
Type: Neutral
Formula: C21H15N3O4S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])\C=C\C(=O)c1oc2c(c1)cccc2)c1nccn1C
InChI:   InChI=1/C21H15N3O4S/c1-23-11-10-22-21(23)29-20-9-7-14(12-16(20)24(26)27)6-8-17(25)19-13-15-4-2-3-5-18(15)28-19/h2-13H,1H3/b8-6+

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)=103.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.434 g/mol  logS: -8.29722  SlogP: 5.481  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0334367  Sterimol/B1: 3.1002  Sterimol/B2: 3.18657  Sterimol/B3: 5.38487
  Sterimol/B4: 6.88787  Sterimol/L: 20.6174 
 
 Surface and Volume Properties
  Accessible surface: 666.357  Positive charged surface: 358.138  Negative charged surface: 303.294  Volume: 361.625
  Hydrophobic surface: 530.352  Hydrophilic surface: 136.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.