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


ENAMINE-ZINC02921930

 MMsINC code: MMs01288542
Type: Neutral
Formula: C25H21ClN4O4S2
SMILES:   Clc1ccc(nc1)N1C(=O)c2c3CCCCc3sc2N=C1SCC(=O)Nc1ccc(cc1)C(OC)=
O
InChI:   InChI=1/C25H21ClN4O4S2/c1-34-24(33)14-6-9-16(10-7-14)28-20(31)13-35-25-29-22-21(17-4-2-3-5-18(17)36-22)23(32)30(25)19-11-8-15(26)12-27-19/h6-12H,2-5,13H2,1H3,(H,28,31)

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)=114.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.052 g/mol  logS: -8.17655  SlogP: 5.48164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192362  Sterimol/B1: 3.60563  Sterimol/B2: 3.75943  Sterimol/B3: 4.80505
  Sterimol/B4: 10.0196  Sterimol/L: 23.5401 
 
 Surface and Volume Properties
  Accessible surface: 820.76  Positive charged surface: 498.462  Negative charged surface: 322.298  Volume: 461.25
  Hydrophobic surface: 674.261  Hydrophilic surface: 146.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.