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


IFLAB-ZINC02712697

 MMsINC code: MMs01999614
Type: Tautomer
Formula: C21H27ClN4S
SMILES:   Clc1ccccc1NC(=S)NC(C(N1CCN(CC1)C)c1ccccc1)C
InChI:   InChI=1/C21H27ClN4S/c1-16(23-21(27)24-19-11-7-6-10-18(19)22)20(17-8-4-3-5-9-17)26-14-12-25(2)13-15-26/h3-11,16,20H,12-15H2,1-2H3,(H2,23,24,27)/t16-,20-/m1/s1

Download   format file 
Drug Similarity  |  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)=166.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.994 g/mol  logS: -5.41885  SlogP: 4.0991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12172  Sterimol/B1: 2.11176  Sterimol/B2: 3.33402  Sterimol/B3: 5.7436
  Sterimol/B4: 8.41403  Sterimol/L: 18.0808 
 
 Surface and Volume Properties
  Accessible surface: 663.638  Positive charged surface: 421.832  Negative charged surface: 241.806  Volume: 391.875
  Hydrophobic surface: 581.536  Hydrophilic surface: 82.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01999613
IFLAB-ZINC02712697