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


CHEMDIV-ZINC02959115

 MMsINC code: MMs00898438
Type: Neutral
Formula: C23H25ClN4O3S2
SMILES:   Clc1cc(N2CCN(CC2)C(=O)c2ccc(NC=3SC4C(N=3)CS(=O)(=O)C4)cc2)c(
cc1)C
InChI:   InChI=1/C23H25ClN4O3S2/c1-15-2-5-17(24)12-20(15)27-8-10-28(11-9-27)22(29)16-3-6-18(7-4-16)25-23-26-19-13-33(30,31)14-21(19)32-23/h2-7,12,19,21H,8-11,13-14H2,1H3,(H,25,26)/t19-,21+/m1/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)=186.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.063 g/mol  logS: -5.94392  SlogP: 3.29112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518412  Sterimol/B1: 1.969  Sterimol/B2: 3.03546  Sterimol/B3: 5.526
  Sterimol/B4: 8.04293  Sterimol/L: 22.3901 
 
 Surface and Volume Properties
  Accessible surface: 747.958  Positive charged surface: 418.622  Negative charged surface: 329.336  Volume: 436
  Hydrophobic surface: 562.077  Hydrophilic surface: 185.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.