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


ENAMINE-ZINC03366897

 MMsINC code: MMs01399188
Type: Ionized
Formula: C26H25N4O3S2-
SMILES:   S(C(C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)C)c1[nH]c(c(n1)-c1ccc(c
c1)C)-c1ccc(cc1)C
InChI:   InChI=1/C26H26N4O3S2/c1-16-4-8-19(9-5-16)23-24(20-10-6-17(2)7-11-20)30-26(29-23)34-18(3)25(31)28-21-12-14-22(15-13-21)35(27,32)33/h4-15,18H,1-3H3,(H4,27,28,29,30,31,32,33)/p-1/t18-/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)=77.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.643 g/mol  logS: -9.92508  SlogP: 5.45144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089037  Sterimol/B1: 2.26106  Sterimol/B2: 4.30845  Sterimol/B3: 6.01905
  Sterimol/B4: 10.8401  Sterimol/L: 21.9577 
 
 Surface and Volume Properties
  Accessible surface: 824.109  Positive charged surface: 432.916  Negative charged surface: 391.193  Volume: 468.875
  Hydrophobic surface: 609.353  Hydrophilic surface: 214.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01399186
ENAMINE-ZINC03366897