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


CHEMDIV-ZINC04931302

 MMsINC code: MMs00970113
Type: Neutral
Formula: C16H19ClN4O3S
SMILES:   Clc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3nc[nH]c3)C2)c1C
InChI:   InChI=1/C16H19ClN4O3S/c1-11-13(17)5-2-6-14(11)20-16(22)12-4-3-7-21(9-12)25(23,24)15-8-18-10-19-15/h2,5-6,8,10,12H,3-4,7,9H2,1H3,(H,18,19)(H,20,22)/t12-/m0/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)=77.6155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.872 g/mol  logS: -3.41397  SlogP: 2.41092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454461  Sterimol/B1: 2.89698  Sterimol/B2: 3.52463  Sterimol/B3: 4.4059
  Sterimol/B4: 6.80882  Sterimol/L: 18.128 
 
 Surface and Volume Properties
  Accessible surface: 597.469  Positive charged surface: 351.02  Negative charged surface: 246.449  Volume: 327.5
  Hydrophobic surface: 450.79  Hydrophilic surface: 146.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.