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


MDPI-ZINC04293666

 MMsINC code: MMs02187476
Type: Neutral
Formula: C20H23N3O7S
SMILES:   S(=O)(=O)(NC(C(NC(=O)C)c1ccccc1)C(OC(C)C)=O)c1ccccc1[N+](=O)
[O-]
InChI:   InChI=1/C20H23N3O7S/c1-13(2)30-20(25)19(18(21-14(3)24)15-9-5-4-6-10-15)22-31(28,29)17-12-8-7-11-16(17)23(26)27/h4-13,18-19,22H,1-3H3,(H,21,24)/t18-,19+/m0/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)=73.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.484 g/mol  logS: -5.02351  SlogP: 2.1662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249491  Sterimol/B1: 3.86845  Sterimol/B2: 4.84366  Sterimol/B3: 5.33269
  Sterimol/B4: 5.84191  Sterimol/L: 14.385 
 
 Surface and Volume Properties
  Accessible surface: 621.524  Positive charged surface: 328.338  Negative charged surface: 293.186  Volume: 392.375
  Hydrophobic surface: 427.356  Hydrophilic surface: 194.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.