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


MAYBRIDGE-ZINC00173611

 MMsINC code: MMs02147196
Type: Neutral
Formula: C10H13NOS
SMILES:   S(C(\C(=N/O)\c1ccccc1)C)C
InChI:   InChI=1/C10H13NOS/c1-8(13-2)10(11-12)9-6-4-3-5-7-9/h3-8,12H,1-2H3/b11-10-/t8-/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)=69.0894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.286 g/mol  logS: -2.8241  SlogP: 2.6164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110034  Sterimol/B1: 1.99291  Sterimol/B2: 4.2076  Sterimol/B3: 4.53534
  Sterimol/B4: 5.09915  Sterimol/L: 12.673 
 
 Surface and Volume Properties
  Accessible surface: 407.057  Positive charged surface: 229.661  Negative charged surface: 177.396  Volume: 196.125
  Hydrophobic surface: 291.077  Hydrophilic surface: 115.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.