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


PUBCHEM-ZINC03869711

 MMsINC code: MMs03078836
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)=14.6742 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: 0.0534821  Sterimol/B1: 2.31504  Sterimol/B2: 2.89187  Sterimol/B3: 3.20147
  Sterimol/B4: 5.73627  Sterimol/L: 15.2568 
 
 Surface and Volume Properties
  Accessible surface: 459.622  Positive charged surface: 331.44  Negative charged surface: 128.182  Volume: 223.875
  Hydrophobic surface: 206.215  Hydrophilic surface: 253.407
 
 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.