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


PUBCHEM-ZINC06557837

 MMsINC code: MMs03795696
Type: Neutral
Formula: C10H15N3O2S
SMILES:   s1ccnc1NC(=O)CNCC1OCCC1
InChI:   InChI=1/C10H15N3O2S/c14-9(13-10-12-3-5-16-10)7-11-6-8-2-1-4-15-8/h3,5,8,11H,1-2,4,6-7H2,(H,12,13,14)/t8-/m1/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)=51.0996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.315 g/mol  logS: -1.5203  SlogP: 0.8502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291133  Sterimol/B1: 2.49842  Sterimol/B2: 2.85582  Sterimol/B3: 3.25078
  Sterimol/B4: 4.82168  Sterimol/L: 16.7245 
 
 Surface and Volume Properties
  Accessible surface: 479.2  Positive charged surface: 344.315  Negative charged surface: 134.885  Volume: 221.25
  Hydrophobic surface: 383.29  Hydrophilic surface: 95.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.