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


IFLAB-ZINC04139431

 MMsINC code: MMs02021736
Type: Neutral
Formula: C20H26N4O3S
SMILES:   s1cccc1C(N1CCN(CC1)CC)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C20H26N4O3S/c1-3-22-10-12-23(13-11-22)19(18-5-4-14-28-18)15(2)21-20(25)16-6-8-17(9-7-16)24(26)27/h4-9,14-15,19H,3,10-13H2,1-2H3,(H,21,25)/t15-,19+/m0/s1

Download   format file 
Drug Similarity  |  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)=129.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -4.49485  SlogP: 3.2489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482968  Sterimol/B1: 2.56866  Sterimol/B2: 2.8964  Sterimol/B3: 4.66658
  Sterimol/B4: 8.21445  Sterimol/L: 19.9308 
 
 Surface and Volume Properties
  Accessible surface: 653.304  Positive charged surface: 378.536  Negative charged surface: 274.768  Volume: 379.125
  Hydrophobic surface: 498.428  Hydrophilic surface: 154.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02021737
IFLAB-ZINC04139431