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


MAYBRIDGE-ZINC00073101

 MMsINC code: MMs02127642
Type: Neutral
Formula: C15H20Cl2N2S
SMILES:   Clc1cc(NC(=S)N2CC(CCC2C)CC)ccc1Cl
InChI:   InChI=1/C15H20Cl2N2S/c1-3-11-5-4-10(2)19(9-11)15(20)18-12-6-7-13(16)14(17)8-12/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,20)/t10-,11+/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)=64.3165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.311 g/mol  logS: -6.04271  SlogP: 5.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207483  Sterimol/B1: 2.39309  Sterimol/B2: 4.36175  Sterimol/B3: 4.76514
  Sterimol/B4: 8.53931  Sterimol/L: 13.3679 
 
 Surface and Volume Properties
  Accessible surface: 536.379  Positive charged surface: 263.796  Negative charged surface: 272.583  Volume: 304.75
  Hydrophobic surface: 417.811  Hydrophilic surface: 118.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.