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


OAKWOOD-ZINC04299056

 MMsINC code: MMs02552613
Type: Neutral
Formula: C10H14N2OS
SMILES:   s1cccc1C(=O)N1CCC(N)CC1
InChI:   InChI=1/C10H14N2OS/c11-8-3-5-12(6-4-8)10(13)9-2-1-7-14-9/h1-2,7-8H,3-6,11H2

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)=40.2194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.301 g/mol  logS: -1.47543  SlogP: 1.3114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847787  Sterimol/B1: 2.36407  Sterimol/B2: 3.60245  Sterimol/B3: 3.78548
  Sterimol/B4: 4.42729  Sterimol/L: 12.6697 
 
 Surface and Volume Properties
  Accessible surface: 405.941  Positive charged surface: 259.709  Negative charged surface: 146.232  Volume: 200.125
  Hydrophobic surface: 309.032  Hydrophilic surface: 96.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02552614
OAKWOOD-ZINC04299056