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


CHEMSTAR-ZINC00039540

 MMsINC code: MMs01072334
Type: Neutral
Formula: C6H11NO2S
SMILES:   S1CC(NC1(C)C)C(O)=O
InChI:   InChI=1/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/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)=23.9297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: -1.20442  SlogP: 0.5121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228111  Sterimol/B1: 2.26745  Sterimol/B2: 2.93636  Sterimol/B3: 4.59492
  Sterimol/B4: 4.6053  Sterimol/L: 10.2864 
 
 Surface and Volume Properties
  Accessible surface: 338.458  Positive charged surface: 212.555  Negative charged surface: 125.903  Volume: 147.125
  Hydrophobic surface: 152.647  Hydrophilic surface: 185.811
 
 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:  
   

Ions/Tautomers related molecules


MMs01072335
CHEMSTAR-ZINC00039540