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


ENAMINE-ZINC03164978

 MMsINC code: MMs01292278
Type: Tautomer
Formula: C12H17NO3S
SMILES:   S(O)(=O)(=O)c1cc2c(N(C)C(C)C2(C)C)cc1
InChI:   InChI=1/C12H17NO3S/c1-8-12(2,3)10-7-9(17(14,15)16)5-6-11(10)13(8)4/h5-8H,1-4H3,(H,14,15,16)/t8-/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)=103.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -2.27698  SlogP: 1.4835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162824  Sterimol/B1: 2.16887  Sterimol/B2: 4.47597  Sterimol/B3: 4.5423
  Sterimol/B4: 5.07028  Sterimol/L: 12.0047 
 
 Surface and Volume Properties
  Accessible surface: 437.985  Positive charged surface: 257.792  Negative charged surface: 180.192  Volume: 230
  Hydrophobic surface: 263.232  Hydrophilic surface: 174.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs01292277
ENAMINE-ZINC03164978