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


ENAMINE-ZINC06850819

 MMsINC code: MMs01706002
Type: Neutral
Formula: C9H14N4O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(N)=N
InChI:   InChI=1/C9H14N4O2S/c10-9(11)13-6-5-7-1-3-8(4-2-7)16(12,14)15/h1-4H,5-6H2,(H4,10,11,13)(H2,12,14,15)

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)=-32.4556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.303 g/mol  logS: -1.96706  SlogP: -0.64046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781539  Sterimol/B1: 2.42127  Sterimol/B2: 2.86371  Sterimol/B3: 4.0663
  Sterimol/B4: 4.81509  Sterimol/L: 15.4638 
 
 Surface and Volume Properties
  Accessible surface: 455.004  Positive charged surface: 273.775  Negative charged surface: 181.229  Volume: 212
  Hydrophobic surface: 176.347  Hydrophilic surface: 278.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01706003
ENAMINE-ZINC06850819