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


ENAMINE-ZINC04830409

 MMsINC code: MMs01555271
Type: Neutral
Formula: C19H20ClN3O2S
SMILES:   Clc1cc(ccc1)C(NC(=O)CSc1[nH]c2cc(OCC)ccc2n1)C
InChI:   InChI=1/C19H20ClN3O2S/c1-3-25-15-7-8-16-17(10-15)23-19(22-16)26-11-18(24)21-12(2)13-5-4-6-14(20)9-13/h4-10,12H,3,11H2,1-2H3,(H,21,24)(H,22,23)/t12-/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)=56.7783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.907 g/mol  logS: -6.80728  SlogP: 4.68  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020802  Sterimol/B1: 3.35474  Sterimol/B2: 3.81803  Sterimol/B3: 5.23047
  Sterimol/B4: 5.41632  Sterimol/L: 21.4385 
 
 Surface and Volume Properties
  Accessible surface: 682.399  Positive charged surface: 382.554  Negative charged surface: 299.845  Volume: 357.25
  Hydrophobic surface: 507.565  Hydrophilic surface: 174.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.