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


PUBCHEM-ZINC00702186

 MMsINC code: MMs02731161
Type: Ionized
Formula: C20H24Cl2N2OS+2
SMILES:   Clc1cc2CC([NH+]3CC[NH+](CC3)CCO)c3c(Sc2cc1)cc(Cl)cc3
InChI:   InChI=1/C20H22Cl2N2OS/c21-15-2-4-19-14(11-15)12-18(17-3-1-16(22)13-20(17)26-19)24-7-5-23(6-8-24)9-10-25/h1-4,11,13,18,25H,5-10,12H2/p+2/t18-/m1/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)=133.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.397 g/mol  logS: -5.54945  SlogP: 1.61297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111449  Sterimol/B1: 2.55445  Sterimol/B2: 3.72852  Sterimol/B3: 5.46065
  Sterimol/B4: 9.7641  Sterimol/L: 16.0408 
 
 Surface and Volume Properties
  Accessible surface: 640.842  Positive charged surface: 371.404  Negative charged surface: 269.438  Volume: 377.5
  Hydrophobic surface: 536.9  Hydrophilic surface: 103.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs02731160
PUBCHEM-ZINC00702186