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


PUBCHEM-ZINC01459390

 MMsINC code: MMs02808376
Type: Neutral
Formula: C20H25ClN4S
SMILES:   Clc1ccc(NC(=S)N(CC2CCC=CC2)CCCn2ccnc2)cc1
InChI:   InChI=1/C20H25ClN4S/c21-18-7-9-19(10-8-18)23-20(26)25(15-17-5-2-1-3-6-17)13-4-12-24-14-11-22-16-24/h1-2,7-11,14,16-17H,3-6,12-13,15H2,(H,23,26)/t17-/m0/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)=83.3775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.967 g/mol  logS: -5.01446  SlogP: 5.2483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130987  Sterimol/B1: 2.74399  Sterimol/B2: 4.86744  Sterimol/B3: 4.97715
  Sterimol/B4: 9.53444  Sterimol/L: 16.6271 
 
 Surface and Volume Properties
  Accessible surface: 667.323  Positive charged surface: 413.963  Negative charged surface: 253.36  Volume: 375.75
  Hydrophobic surface: 556.375  Hydrophilic surface: 110.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.