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


ENAMINE-ZINC02654995

 MMsINC code: MMs01278169
Type: Neutral
Formula: C18H18Cl2N2O2S
SMILES:   Clc1cccc(Cl)c1CC(=O)Nc1sc2CC(CCc2c1C(=O)N)C
InChI:   InChI=1/C18H18Cl2N2O2S/c1-9-5-6-10-14(7-9)25-18(16(10)17(21)24)22-15(23)8-11-12(19)3-2-4-13(11)20/h2-4,9H,5-8H2,1H3,(H2,21,24)(H,22,23)/t9-/m0/s1

Download   format file 
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)=68.9438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.326 g/mol  logS: -6.70608  SlogP: 4.45971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604208  Sterimol/B1: 2.31541  Sterimol/B2: 4.41928  Sterimol/B3: 5.05462
  Sterimol/B4: 8.29165  Sterimol/L: 16.9083 
 
 Surface and Volume Properties
  Accessible surface: 615.907  Positive charged surface: 333.09  Negative charged surface: 282.817  Volume: 342
  Hydrophobic surface: 479.398  Hydrophilic surface: 136.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.