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


CHEMDIV-ZINC03642582

 MMsINC code: MMs00913175
Type: Ionized
Formula: C19H20NO4S-
SMILES:   S1CC(NC1c1cc(OCC)c(OCc2ccccc2)cc1)C(=O)[O-]
InChI:   InChI=1/C19H21NO4S/c1-2-23-17-10-14(18-20-15(12-25-18)19(21)22)8-9-16(17)24-11-13-6-4-3-5-7-13/h3-10,15,18,20H,2,11-12H2,1H3,(H,21,22)/p-1/t15-,18+/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)=89.4024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -4.59899  SlogP: 2.4797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383785  Sterimol/B1: 2.51923  Sterimol/B2: 3.49199  Sterimol/B3: 4.33647
  Sterimol/B4: 9.09772  Sterimol/L: 18.6264 
 
 Surface and Volume Properties
  Accessible surface: 632.621  Positive charged surface: 380.247  Negative charged surface: 252.374  Volume: 338.5
  Hydrophobic surface: 459.142  Hydrophilic surface: 173.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00913174
CHEMDIV-ZINC03642582