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


PUBCHEM-ZINC04095742

 MMsINC code: MMs03089530
Type: Neutral
Formula: C10H17N3O2S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)N
InChI:   InChI=1/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/t6-,7-,9-/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)=19.5569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.331 g/mol  logS: -1.65968  SlogP: 0.1975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581789  Sterimol/B1: 2.40225  Sterimol/B2: 2.58595  Sterimol/B3: 4.11772
  Sterimol/B4: 6.16498  Sterimol/L: 14.5059 
 
 Surface and Volume Properties
  Accessible surface: 455.662  Positive charged surface: 330.871  Negative charged surface: 124.79  Volume: 222.75
  Hydrophobic surface: 211.17  Hydrophilic surface: 244.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.