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


NCID-ZINC05119214

 MMsINC code: MMs02442735
Type: Ionized
Formula: C29H24NO3S-
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(\N=C\c1ccccc1O)C(=O)[O-]
InChI:   InChI=1/C29H25NO3S/c31-27-19-11-10-12-22(27)20-30-26(28(32)33)21-34-29(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25/h1-20,26,31H,21H2,(H,32,33)/p-1/b30-20+/t26-/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)=140.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.581 g/mol  logS: -7.67568  SlogP: 4.9664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257812  Sterimol/B1: 2.15985  Sterimol/B2: 2.90941  Sterimol/B3: 9.05182
  Sterimol/B4: 9.51242  Sterimol/L: 16.7693 
 
 Surface and Volume Properties
  Accessible surface: 757.224  Positive charged surface: 399.5  Negative charged surface: 357.724  Volume: 458.625
  Hydrophobic surface: 633.942  Hydrophilic surface: 123.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02442734
NCID-ZINC05119214