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


CHEMBRIDGE-ZINC04714851

 MMsINC code: MMs00779532
Type: Tautomer
Formula: C12H16Cl2N4S
SMILES:   Clc1cc(Cl)ccc1NC(=S)NN1CCN(CC1)C
InChI:   InChI=1/C12H16Cl2N4S/c1-17-4-6-18(7-5-17)16-12(19)15-11-3-2-9(13)8-10(11)14/h2-3,8H,4-7H2,1H3,(H2,15,16,19)

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)=95.2794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.26 g/mol  logS: -3.75144  SlogP: 2.4422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801371  Sterimol/B1: 2.72517  Sterimol/B2: 3.56904  Sterimol/B3: 4.25633
  Sterimol/B4: 5.82235  Sterimol/L: 16.2312 
 
 Surface and Volume Properties
  Accessible surface: 525.137  Positive charged surface: 302.364  Negative charged surface: 222.773  Volume: 279.25
  Hydrophobic surface: 443.149  Hydrophilic surface: 81.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs00779531
CHEMBRIDGE-ZINC04714851