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


COMGENEX-ZINC04927215

 MMsINC code: MMs01170292
Type: Neutral
Formula: C17H18N4O4S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1cc([N+](=O)[O-])ccc1)CC1CC1)C
InChI:   InChI=1/C17H18N4O4S/c1-11-8-18-17(26-11)19-15(22)10-20(9-12-5-6-12)16(23)13-3-2-4-14(7-13)21(24)25/h2-4,7-8,12H,5-6,9-10H2,1H3,(H,18,19,22)

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)=163.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -4.62515  SlogP: 2.85062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650027  Sterimol/B1: 3.30549  Sterimol/B2: 3.81936  Sterimol/B3: 6.44239
  Sterimol/B4: 7.69796  Sterimol/L: 15.8084 
 
 Surface and Volume Properties
  Accessible surface: 622.265  Positive charged surface: 338.249  Negative charged surface: 284.016  Volume: 332.125
  Hydrophobic surface: 423.993  Hydrophilic surface: 198.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.