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


NCID-ZINC01587145

 MMsINC code: MMs02243075
Type: Ionized
Formula: C9H14NO3S2-
SMILES:   S(SC(=O)N1CCCC1C(=O)[O-])C(C)C
InChI:   InChI=1/C9H15NO3S2/c1-6(2)14-15-9(13)10-5-3-4-7(10)8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)/p-1/t7-/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)=28.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.347 g/mol  logS: -3.27185  SlogP: 1.1105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16688  Sterimol/B1: 2.32029  Sterimol/B2: 2.86787  Sterimol/B3: 4.89482
  Sterimol/B4: 6.3238  Sterimol/L: 11.709 
 
 Surface and Volume Properties
  Accessible surface: 427.576  Positive charged surface: 235.753  Negative charged surface: 191.823  Volume: 220.75
  Hydrophobic surface: 263.224  Hydrophilic surface: 164.352
 
 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:


MMs02243074
NCID-ZINC01587145