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


PUBCHEM-ZINC02842963

 MMsINC code: MMs02935782
Type: Neutral
Formula: C25H29Cl2N5O2S
SMILES:   Clc1cccc(NC(=O)CSc2nnc(n2CC)C(NC(=O)c2ccccc2Cl)CC(C)C)c1C
InChI:   InChI=1/C25H29Cl2N5O2S/c1-5-32-23(21(13-15(2)3)29-24(34)17-9-6-7-10-19(17)27)30-31-25(32)35-14-22(33)28-20-12-8-11-18(26)16(20)4/h6-12,15,21H,5,13-14H2,1-4H3,(H,28,33)(H,29,34)/t21-/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)=100.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.512 g/mol  logS: -8.75849  SlogP: 6.52312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670423  Sterimol/B1: 2.41995  Sterimol/B2: 5.76969  Sterimol/B3: 7.68177
  Sterimol/B4: 7.70241  Sterimol/L: 22.2568 
 
 Surface and Volume Properties
  Accessible surface: 838.602  Positive charged surface: 436.536  Negative charged surface: 402.066  Volume: 483.875
  Hydrophobic surface: 664.37  Hydrophilic surface: 174.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.