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


PUBCHEM-ZINC06528256

 MMsINC code: MMs03784085
Type: Neutral
Formula: C13H17N3O2S
SMILES:   s1cccc1CC1NC(=O)C2N(CCC(N)C2)C1=O
InChI:   InChI=1/C13H17N3O2S/c14-8-3-4-16-11(6-8)12(17)15-10(13(16)18)7-9-2-1-5-19-9/h1-2,5,8,10-11H,3-4,6-7,14H2,(H,15,17)/t8-,10-,11+/m0/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)=87.5908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.364 g/mol  logS: -1.85831  SlogP: 0.10727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912812  Sterimol/B1: 2.81256  Sterimol/B2: 3.07248  Sterimol/B3: 3.6307
  Sterimol/B4: 5.71508  Sterimol/L: 14.2704 
 
 Surface and Volume Properties
  Accessible surface: 467.59  Positive charged surface: 289.563  Negative charged surface: 178.027  Volume: 253.125
  Hydrophobic surface: 330.567  Hydrophilic surface: 137.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03784086
PUBCHEM-ZINC06528256