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


COMGENEX-ZINC04406261

 MMsINC code: MMs01136433
Type: Neutral
Formula: C18H20N4O5S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc([N+](=O)[O-])c(cc1)C)CC1OCCC1
InChI:   InChI=1/C18H20N4O5S/c1-12-4-5-13(9-15(12)22(25)26)17(24)21(10-14-3-2-7-27-14)11-16(23)20-18-19-6-8-28-18/h4-6,8-9,14H,2-3,7,10-11H2,1H3,(H,19,20,23)/t14-/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)=128.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.447 g/mol  logS: -4.53854  SlogP: 2.61962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970925  Sterimol/B1: 3.47921  Sterimol/B2: 4.3167  Sterimol/B3: 4.96525
  Sterimol/B4: 10.3677  Sterimol/L: 15.1191 
 
 Surface and Volume Properties
  Accessible surface: 639.674  Positive charged surface: 382.683  Negative charged surface: 256.991  Volume: 352.125
  Hydrophobic surface: 474.142  Hydrophilic surface: 165.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.