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


ASINEX-ZINC01207875

 MMsINC code: MMs00231114
Type: Ionized
Formula: C19H16NO3S2-
SMILES:   S1\C(=C\c2c3c(ccc2)cccc3)\C(=O)N(C(C(C)C)C(=O)[O-])C1=S
InChI:   InChI=1/C19H17NO3S2/c1-11(2)16(18(22)23)20-17(21)15(25-19(20)24)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-11,16H,1-2H3,(H,22,23)/p-1/b15-10-/t16-/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)=67.5491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -7.10287  SlogP: 2.8155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504717  Sterimol/B1: 3.30844  Sterimol/B2: 4.15696  Sterimol/B3: 4.68412
  Sterimol/B4: 6.77471  Sterimol/L: 15.9648 
 
 Surface and Volume Properties
  Accessible surface: 591.529  Positive charged surface: 263.757  Negative charged surface: 317.242  Volume: 335.25
  Hydrophobic surface: 373.733  Hydrophilic surface: 217.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00231113
ASINEX-ZINC01207875