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


PUBCHEM-ZINC04558646

 MMsINC code: MMs03134043
Type: Neutral
Formula: C18H17Cl3N4O4S
SMILES:   ClC(Cl)(Cl)C(NC(=S)Nc1ccc([N+](=O)[O-])cc1C)NC(OCc1ccccc1)=O
InChI:   InChI=1/C18H17Cl3N4O4S/c1-11-9-13(25(27)28)7-8-14(11)22-16(30)23-15(18(19,20)21)24-17(26)29-10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3,(H,24,26)(H2,22,23,30)/t15-/m1/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)=108.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.783 g/mol  logS: -7.90131  SlogP: 5.49862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493403  Sterimol/B1: 2.56712  Sterimol/B2: 5.0005  Sterimol/B3: 5.84023
  Sterimol/B4: 7.38961  Sterimol/L: 18.8819 
 
 Surface and Volume Properties
  Accessible surface: 720.3  Positive charged surface: 280.515  Negative charged surface: 439.785  Volume: 399.125
  Hydrophobic surface: 382.209  Hydrophilic surface: 338.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.