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


PUBCHEM-ZINC03662290

 MMsINC code: MMs03036241
Type: Neutral
Formula: C21H29ClN4OS
SMILES:   Clc1cc(NC(=S)N(Cc2occc2)CCCN2CCN(CC2)C)c(cc1)C
InChI:   InChI=1/C21H29ClN4OS/c1-17-6-7-18(22)15-20(17)23-21(28)26(16-19-5-3-14-27-19)9-4-8-25-12-10-24(2)11-13-25/h3,5-7,14-15H,4,8-13,16H2,1-2H3,(H,23,28)

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)=115.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.009 g/mol  logS: -5.3364  SlogP: 4.34432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105167  Sterimol/B1: 2.03262  Sterimol/B2: 3.28745  Sterimol/B3: 7.81825
  Sterimol/B4: 9.57439  Sterimol/L: 17.7281 
 
 Surface and Volume Properties
  Accessible surface: 722.113  Positive charged surface: 464.245  Negative charged surface: 257.868  Volume: 407.875
  Hydrophobic surface: 664.244  Hydrophilic surface: 57.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03036242
PUBCHEM-ZINC03662290