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


PUBCHEM-ZINC06019735

 MMsINC code: MMs03494967
Type: Ionized
Formula: C10H12NO3S2-
SMILES:   s1cc(cc1)C(=O)NC(CCSC)C(=O)[O-]
InChI:   InChI=1/C10H13NO3S2/c1-15-4-3-8(10(13)14)11-9(12)7-2-5-16-6-7/h2,5-6,8H,3-4H2,1H3,(H,11,12)(H,13,14)/p-1/t8-/m0/s1

Download   format file 
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)=27.6766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.342 g/mol  logS: -2.6347  SlogP: 0.3495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836251  Sterimol/B1: 2.0195  Sterimol/B2: 2.95652  Sterimol/B3: 3.58536
  Sterimol/B4: 8.30386  Sterimol/L: 12.9443 
 
 Surface and Volume Properties
  Accessible surface: 470.238  Positive charged surface: 198.913  Negative charged surface: 271.325  Volume: 225.625
  Hydrophobic surface: 315.413  Hydrophilic surface: 154.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03494966
PUBCHEM-ZINC06019735