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


IBS-ZINC00348491

 MMsINC code: MMs01735072
Type: Ionized
Formula: C18H20NO3S-
SMILES:   s1c(NC(=O)c2ccc(cc2)C(C)(C)C)c(cc1CC)C(=O)[O-]
InChI:   InChI=1/C18H21NO3S/c1-5-13-10-14(17(21)22)16(23-13)19-15(20)11-6-8-12(9-7-11)18(2,3)4/h6-10H,5H2,1-4H3,(H,19,20)(H,21,22)/p-1

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)=51.1674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.428 g/mol  logS: -6.08447  SlogP: 3.22377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355988  Sterimol/B1: 2.45976  Sterimol/B2: 3.04037  Sterimol/B3: 4.51161
  Sterimol/B4: 6.53824  Sterimol/L: 17.9893 
 
 Surface and Volume Properties
  Accessible surface: 589.007  Positive charged surface: 346.653  Negative charged surface: 242.354  Volume: 321.125
  Hydrophobic surface: 405.054  Hydrophilic surface: 183.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01735071
IBS-ZINC00348491