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


CHEMBRIDGE-ZINC03231208

 MMsINC code: MMs00752878
Type: Neutral
Formula: C21H17NO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(Cc3ccccc3)C1=O)cccc2
InChI:   InChI=1/C21H17NO3S/c23-18(19-11-6-12-26-19)13-21(25)16-9-4-5-10-17(16)22(20(21)24)14-15-7-2-1-3-8-15/h1-12,25H,13-14H2/t21-/m0/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)=83.2979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.437 g/mol  logS: -4.95658  SlogP: 4.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720827  Sterimol/B1: 3.11141  Sterimol/B2: 3.24714  Sterimol/B3: 4.54146
  Sterimol/B4: 8.7361  Sterimol/L: 16.7002 
 
 Surface and Volume Properties
  Accessible surface: 592.087  Positive charged surface: 294.681  Negative charged surface: 297.406  Volume: 335.625
  Hydrophobic surface: 517.909  Hydrophilic surface: 74.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.