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


PUBCHEM-ZINC04669526

 MMsINC code: MMs03150808
Type: Neutral
Formula: C19H25ClN4S
SMILES:   Clc1cc(NC(=S)N(C(C)c2ncccc2)CCN(C)C)c(cc1)C
InChI:   InChI=1/C19H25ClN4S/c1-14-8-9-16(20)13-18(14)22-19(25)24(12-11-23(3)4)15(2)17-7-5-6-10-21-17/h5-10,13,15H,11-12H2,1-4H3,(H,22,25)/t15-/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)=187.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.956 g/mol  logS: -4.55832  SlogP: 4.46052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259997  Sterimol/B1: 2.17145  Sterimol/B2: 4.58868  Sterimol/B3: 7.62946
  Sterimol/B4: 8.72281  Sterimol/L: 12.9893 
 
 Surface and Volume Properties
  Accessible surface: 627.186  Positive charged surface: 402.781  Negative charged surface: 224.404  Volume: 366
  Hydrophobic surface: 585.191  Hydrophilic surface: 41.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03150809
PUBCHEM-ZINC04669526