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


CHEMDIV-ZINC04931341

 MMsINC code: MMs00970133
Type: Neutral
Formula: C17H22N4O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(cc(c1)C)C)c1nc[nH]c1
InChI:   InChI=1/C17H22N4O3S/c1-12-6-13(2)8-15(7-12)20-17(22)14-4-3-5-21(10-14)25(23,24)16-9-18-11-19-16/h6-9,11,14H,3-5,10H2,1-2H3,(H,18,19)(H,20,22)/t14-/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)=74.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -3.46705  SlogP: 2.06594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106299  Sterimol/B1: 3.46955  Sterimol/B2: 3.53129  Sterimol/B3: 5.01853
  Sterimol/B4: 6.4781  Sterimol/L: 16.1499 
 
 Surface and Volume Properties
  Accessible surface: 609.006  Positive charged surface: 401.742  Negative charged surface: 207.264  Volume: 332.25
  Hydrophobic surface: 458.677  Hydrophilic surface: 150.329
 
 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.