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


AURORAFEINCHEMIE-ZINC06732174

 MMsINC code: MMs00480199
Type: Ionized
Formula: C13H21N2O2S+
SMILES:   s1cccc1C1[NH2+]CCN(C1)C(OC(C)(C)C)=O
InChI:   InChI=1/C13H20N2O2S/c1-13(2,3)17-12(16)15-7-6-14-10(9-15)11-5-4-8-18-11/h4-5,8,10,14H,6-7,9H2,1-3H3/p+1/t10-/m0/s1

Download   format file 
Drug Similarity  |  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)=31.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.389 g/mol  logS: -2.18153  SlogP: 1.6988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854279  Sterimol/B1: 2.33174  Sterimol/B2: 2.58485  Sterimol/B3: 4.9198
  Sterimol/B4: 6.12473  Sterimol/L: 15.4235 
 
 Surface and Volume Properties
  Accessible surface: 509.99  Positive charged surface: 354.734  Negative charged surface: 155.256  Volume: 267.875
  Hydrophobic surface: 407.089  Hydrophilic surface: 102.901
 
 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:


MMs00480198
AURORAFEINCHEMIE-ZINC06732174