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


CHEMSTAR-ZINC01787004

 MMsINC code: MMs01079193
Type: Neutral
Formula: C12H16Cl3N3O3S
SMILES:   ClC(Cl)(Cl)C(Nc1ccc(S(=O)(=O)N)cc1)NC(=O)CCC
InChI:   InChI=1/C12H16Cl3N3O3S/c1-2-3-10(19)18-11(12(13,14)15)17-8-4-6-9(7-5-8)22(16,20)21/h4-7,11,17H,2-3H2,1H3,(H,18,19)(H2,16,20,21)/t11-/m1/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)=35.2192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.703 g/mol  logS: -4.59336  SlogP: 2.7784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877487  Sterimol/B1: 2.48097  Sterimol/B2: 3.30875  Sterimol/B3: 4.43396
  Sterimol/B4: 8.88272  Sterimol/L: 15.2277 
 
 Surface and Volume Properties
  Accessible surface: 589.071  Positive charged surface: 263.82  Negative charged surface: 325.251  Volume: 306.25
  Hydrophobic surface: 244.198  Hydrophilic surface: 344.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01079194
CHEMSTAR-ZINC01787004