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


ENAMINE-ZINC03407832

 MMsINC code: MMs01423870
Type: Neutral
Formula: C9H14N2O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(NC)C
InChI:   InChI=1/C9H14N2O2S/c1-7(11-2)8-3-5-9(6-4-8)14(10,12)13/h3-7,11H,1-2H3,(H2,10,12,13)/t7-/m1/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)=7.46192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.289 g/mol  logS: -1.6792  SlogP: 0.7099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116008  Sterimol/B1: 2.36172  Sterimol/B2: 2.49241  Sterimol/B3: 4.49348
  Sterimol/B4: 4.57272  Sterimol/L: 12.8499 
 
 Surface and Volume Properties
  Accessible surface: 419.071  Positive charged surface: 259.214  Negative charged surface: 159.857  Volume: 198.375
  Hydrophobic surface: 248.712  Hydrophilic surface: 170.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01423871
ENAMINE-ZINC03407832