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


ENAMINE-ZINC03318477

 MMsINC code: MMs01368581
Type: Neutral
Formula: C18H16ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)CSc1[nH]nc(n1)COc1ccc(cc1)C
InChI:   InChI=1/C18H16ClN3O2S/c1-12-2-8-15(9-3-12)24-10-17-20-18(22-21-17)25-11-16(23)13-4-6-14(19)7-5-13/h2-9H,10-11H2,1H3,(H,20,21,22)

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)=87.4866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.864 g/mol  logS: -6.56408  SlogP: 4.58692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354018  Sterimol/B1: 3.45601  Sterimol/B2: 3.98744  Sterimol/B3: 4.40992
  Sterimol/B4: 8.66781  Sterimol/L: 19.0249 
 
 Surface and Volume Properties
  Accessible surface: 651.843  Positive charged surface: 328.205  Negative charged surface: 323.639  Volume: 335.875
  Hydrophobic surface: 483.031  Hydrophilic surface: 168.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:  
   

Ions/Tautomers related molecules: no related molecules available.