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


PUBCHEM-ZINC06394557

 MMsINC code: MMs03705000
Type: Neutral
Formula: C16H21N3O5S
SMILES:   S1C(C)(C)C(NC1C(NC(=O)C(N)c1ccc(O)cc1)C=O)C(O)=O
InChI:   InChI=1/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12+,14-/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)=119.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.426 g/mol  logS: -2.33162  SlogP: 0.0655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113103  Sterimol/B1: 2.85685  Sterimol/B2: 3.92019  Sterimol/B3: 4.75484
  Sterimol/B4: 6.98104  Sterimol/L: 14.4286 
 
 Surface and Volume Properties
  Accessible surface: 595.813  Positive charged surface: 365.192  Negative charged surface: 230.621  Volume: 325.875
  Hydrophobic surface: 275.587  Hydrophilic surface: 320.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.