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


COMGENEX-ZINC04156038

 MMsINC code: MMs01129502
Type: Neutral
Formula: C17H19N4O3S2+
SMILES:   s1cc(nc1CSc1[nH+]cc(n1Cc1ccncc1)CO)C(OCC)=O
InChI:   InChI=1/C17H18N4O3S2/c1-2-24-16(23)14-10-25-15(20-14)11-26-17-19-7-13(9-22)21(17)8-12-3-5-18-6-4-12/h3-7,10,22H,2,8-9,11H2,1H3/p+1

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)=34.9118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.496 g/mol  logS: -3.24677  SlogP: 2.9625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525854  Sterimol/B1: 3.37482  Sterimol/B2: 3.6172  Sterimol/B3: 3.90573
  Sterimol/B4: 9.08059  Sterimol/L: 16.2435 
 
 Surface and Volume Properties
  Accessible surface: 649.04  Positive charged surface: 442.275  Negative charged surface: 206.765  Volume: 353.625
  Hydrophobic surface: 413.482  Hydrophilic surface: 235.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs01129503
COMGENEX-ZINC04156038