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


ENAMINE-ZINC03886161

 MMsINC code: MMs01527708
Type: Neutral
Formula: C21H22N4O7S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc([N+](=O)[O-])c(NC(Cc2c3c([nH]c2)cccc
3)C(O)=O)cc1
InChI:   InChI=1/C21H22N4O7S/c26-21(27)19(11-14-13-22-17-4-2-1-3-16(14)17)23-18-6-5-15(12-20(18)25(28)29)33(30,31)24-7-9-32-10-8-24/h1-6,12-13,19,22-23H,7-11H2,(H,26,27)/t19-/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)=127.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.494 g/mol  logS: -4.29172  SlogP: 2.20477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101226  Sterimol/B1: 3.06006  Sterimol/B2: 3.72873  Sterimol/B3: 5.3021
  Sterimol/B4: 8.9989  Sterimol/L: 16.4706 
 
 Surface and Volume Properties
  Accessible surface: 682.075  Positive charged surface: 397.067  Negative charged surface: 281.65  Volume: 400.375
  Hydrophobic surface: 428.781  Hydrophilic surface: 253.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01527709
ENAMINE-ZINC03886161