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


CHEMDIV-ZINC06877723

 MMsINC code: MMs01053220
Type: Neutral
Formula: C14H18N4O2S
SMILES:   S(C(CC)C(=O)N1CCOCC1)c1[nH]c2cccnc2n1
InChI:   InChI=1/C14H18N4O2S/c1-2-11(13(19)18-6-8-20-9-7-18)21-14-16-10-4-3-5-15-12(10)17-14/h3-5,11H,2,6-9H2,1H3,(H,15,16,17)/t11-/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)=61.2863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.39 g/mol  logS: -4.29368  SlogP: 1.6874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102818  Sterimol/B1: 2.11255  Sterimol/B2: 3.11807  Sterimol/B3: 4.43499
  Sterimol/B4: 8.61495  Sterimol/L: 13.8257 
 
 Surface and Volume Properties
  Accessible surface: 526.486  Positive charged surface: 378.102  Negative charged surface: 148.385  Volume: 282.5
  Hydrophobic surface: 383.057  Hydrophilic surface: 143.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.