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


IFLAB-ZINC03072396

 MMsINC code: MMs02005018
Type: Ionized
Formula: C16H13NO5S2-2
SMILES:   S1\C(=C/c2ccc(cc2)C)\C(=O)N(C(CCC(=O)[O-])C(=O)[O-])C1=S
InChI:   InChI=1/C16H15NO5S2/c1-9-2-4-10(5-3-9)8-12-14(20)17(16(23)24-12)11(15(21)22)6-7-13(18)19/h2-5,8,11H,6-7H2,1H3,(H,18,19)(H,21,22)/p-2/b12-8-/t11-/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)=57.3503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.414 g/mol  logS: -5.30814  SlogP: -0.15518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562619  Sterimol/B1: 4.4701  Sterimol/B2: 4.57022  Sterimol/B3: 5.2197
  Sterimol/B4: 5.61228  Sterimol/L: 16.4005 
 
 Surface and Volume Properties
  Accessible surface: 582.125  Positive charged surface: 244.349  Negative charged surface: 337.776  Volume: 312
  Hydrophobic surface: 293.479  Hydrophilic surface: 288.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs02005017
IFLAB-ZINC03072396