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


PUBCHEM-ZINC02074700

 MMsINC code: MMs02869755
Type: Ionized
Formula: C10H15N2O3S-
SMILES:   S(CCC(n1c[n+]([O-])c(C)c1C)C(=O)[O-])C
InChI:   InChI=1/C10H16N2O3S/c1-7-8(2)12(15)6-11(7)9(10(13)14)4-5-16-3/h6,9H,4-5H2,1-3H3,(H,13,14)/p-1/t9-/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)=28.2716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.307 g/mol  logS: -2.29312  SlogP: -0.12206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102948  Sterimol/B1: 1.969  Sterimol/B2: 3.72624  Sterimol/B3: 4.67057
  Sterimol/B4: 6.45482  Sterimol/L: 14.5033 
 
 Surface and Volume Properties
  Accessible surface: 461.097  Positive charged surface: 232.964  Negative charged surface: 228.134  Volume: 226.25
  Hydrophobic surface: 285.285  Hydrophilic surface: 175.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02869754
PUBCHEM-ZINC02074700