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


PUBCHEM-ZINC04102309

 MMsINC code: MMs03091809
Type: Ionized
Formula: C14H15N2O3S2-
SMILES:   S1CC(N(C)C1C1N=C(SC1)c1ccccc1O)C(=O)[O-]
InChI:   InChI=1/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/p-1/t9-,10+,13+/m1/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)=84.8143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.417 g/mol  logS: -3.79492  SlogP: 0.3774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112019  Sterimol/B1: 2.72505  Sterimol/B2: 4.61232  Sterimol/B3: 5.00721
  Sterimol/B4: 5.10216  Sterimol/L: 13.3563 
 
 Surface and Volume Properties
  Accessible surface: 504.031  Positive charged surface: 283.213  Negative charged surface: 220.819  Volume: 283.125
  Hydrophobic surface: 333.776  Hydrophilic surface: 170.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03091808
PUBCHEM-ZINC04102309