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


CHEMDIV-ZINC04955480

 MMsINC code: MMs00973042
Type: Neutral
Formula: C14H18N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(cc1C)C)C)c1nc[nH]c1
InChI:   InChI=1/C14H18N4O3S/c1-10-4-5-12(11(2)6-10)17-13(19)8-18(3)22(20,21)14-7-15-9-16-14/h4-7,9H,8H2,1-3H3,(H,15,16)(H,17,19)

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)=88.4015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.389 g/mol  logS: -2.84474  SlogP: 1.28574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151381  Sterimol/B1: 3.31125  Sterimol/B2: 3.84071  Sterimol/B3: 4.52337
  Sterimol/B4: 6.23345  Sterimol/L: 14.5438 
 
 Surface and Volume Properties
  Accessible surface: 553.716  Positive charged surface: 368.946  Negative charged surface: 184.769  Volume: 289.25
  Hydrophobic surface: 412.053  Hydrophilic surface: 141.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.