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


PUBCHEM-ZINC00326695

 MMsINC code: MMs02655203
Type: Neutral
Formula: C11H15N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CC1)CC
InChI:   InChI=1/C11H15N3O2S/c1-2-14(10(16)8-3-4-8)7-9(15)13-11-12-5-6-17-11/h5-6,8H,2-4,7H2,1H3,(H,12,13,15)

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)=47.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.326 g/mol  logS: -1.76099  SlogP: 1.3401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810242  Sterimol/B1: 2.11967  Sterimol/B2: 2.84689  Sterimol/B3: 3.88945
  Sterimol/B4: 6.8083  Sterimol/L: 15.0377 
 
 Surface and Volume Properties
  Accessible surface: 475.565  Positive charged surface: 306.143  Negative charged surface: 169.422  Volume: 236
  Hydrophobic surface: 321.808  Hydrophilic surface: 153.757
 
 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.