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


PUBCHEM-ZINC02837075

 MMsINC code: MMs02934347
Type: Neutral
Formula: C20H19Cl2N5O2S
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2C)CNC(=O)c2cc(ccc2)C)cc(Cl)c1
InChI:   InChI=1/C20H19Cl2N5O2S/c1-12-4-3-5-13(6-12)19(29)23-10-17-25-26-20(27(17)2)30-11-18(28)24-16-8-14(21)7-15(22)9-16/h3-9H,10-11H2,1-2H3,(H,23,29)(H,24,28)

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)=69.9959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.377 g/mol  logS: -7.18531  SlogP: 4.71672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319927  Sterimol/B1: 3.6535  Sterimol/B2: 3.99074  Sterimol/B3: 4.64598
  Sterimol/B4: 5.26748  Sterimol/L: 24.2066 
 
 Surface and Volume Properties
  Accessible surface: 757.505  Positive charged surface: 375.306  Negative charged surface: 382.199  Volume: 402.25
  Hydrophobic surface: 588.523  Hydrophilic surface: 168.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.