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


PUBCHEM-ZINC03625692

 MMsINC code: MMs03025714
Type: Ionized
Formula: C11H18NOS+
SMILES:   s1cc(cc1)C(=O)C([NH2+]C(C)(C)C)C
InChI:   InChI=1/C11H17NOS/c1-8(12-11(2,3)4)10(13)9-5-6-14-7-9/h5-8,12H,1-4H3/p+1/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)=39.2128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.337 g/mol  logS: -2.39493  SlogP: 1.6812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168572  Sterimol/B1: 2.15468  Sterimol/B2: 2.77063  Sterimol/B3: 4.34457
  Sterimol/B4: 5.99486  Sterimol/L: 12.7883 
 
 Surface and Volume Properties
  Accessible surface: 433.138  Positive charged surface: 243.232  Negative charged surface: 189.906  Volume: 221.625
  Hydrophobic surface: 336.766  Hydrophilic surface: 96.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03025713
PUBCHEM-ZINC03625692