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


ENAMINE-ZINC03603071

 MMsINC code: MMs01521656
Type: Neutral
Formula: C15H12Cl2N2O3S
SMILES:   Clc1cc(Cl)ccc1CNC(=O)CSc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H12Cl2N2O3S/c16-11-2-1-10(14(17)7-11)8-18-15(20)9-23-13-5-3-12(4-6-13)19(21)22/h1-7H,8-9H2,(H,18,20)

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)=68.5385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.244 g/mol  logS: -6.60556  SlogP: 4.5765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361295  Sterimol/B1: 3.63595  Sterimol/B2: 3.74823  Sterimol/B3: 4.62271
  Sterimol/B4: 5.24407  Sterimol/L: 19.4724 
 
 Surface and Volume Properties
  Accessible surface: 591.314  Positive charged surface: 219.369  Negative charged surface: 371.945  Volume: 304
  Hydrophobic surface: 426.586  Hydrophilic surface: 164.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.