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


COMGENEX-ZINC04573928

 MMsINC code: MMs01148503
Type: Ionized
Formula: C18H20N3O5S-
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)CCOC)CC(=O)[O-]
InChI:   InChI=1/C18H21N3O5S/c1-12-3-5-13(6-4-12)17(25)21(7-8-26-2)10-15(22)20-18-19-14(11-27-18)9-16(23)24/h3-6,11H,7-10H2,1-2H3,(H,23,24)(H,19,20,22)/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)=61.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.44 g/mol  logS: -3.95362  SlogP: 0.47119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113738  Sterimol/B1: 2.38493  Sterimol/B2: 3.44976  Sterimol/B3: 4.7037
  Sterimol/B4: 9.84723  Sterimol/L: 16.1729 
 
 Surface and Volume Properties
  Accessible surface: 654.446  Positive charged surface: 401.164  Negative charged surface: 253.282  Volume: 356.375
  Hydrophobic surface: 478.877  Hydrophilic surface: 175.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01148502
COMGENEX-ZINC04573928