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


NCID-ZINC05459832

 MMsINC code: MMs02463641
Type: Ionized
Formula: C22H21N2O5S-
SMILES:   S1(=O)C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(c1ccccc1)c1ccccc
1
InChI:   InChI=1/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)16(20(24)30(22)29)23-18(25)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,23,25)(H,27,28)/p-1/t16-,17+,20-,30+/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)=109.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.485 g/mol  logS: -4.65129  SlogP: 0.131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126376  Sterimol/B1: 3.38076  Sterimol/B2: 4.38596  Sterimol/B3: 5.31319
  Sterimol/B4: 5.98093  Sterimol/L: 16.1023 
 
 Surface and Volume Properties
  Accessible surface: 625.256  Positive charged surface: 291.461  Negative charged surface: 303.596  Volume: 389.125
  Hydrophobic surface: 421.323  Hydrophilic surface: 203.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02463640
NCID-ZINC05459832