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


NCID-ZINC01678594

 MMsINC code: MMs02313326
Type: Neutral
Formula: C10H21N3O2S
SMILES:   S(CCC(NC(=O)C)C(=O)NNC(C)C)C
InChI:   InChI=1/C10H21N3O2S/c1-7(2)12-13-10(15)9(5-6-16-4)11-8(3)14/h7,9,12H,5-6H2,1-4H3,(H,11,14)(H,13,15)/t9-/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)=63.0016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.363 g/mol  logS: -1.4884  SlogP: 0.2734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599463  Sterimol/B1: 2.41575  Sterimol/B2: 3.5683  Sterimol/B3: 3.98604
  Sterimol/B4: 7.41362  Sterimol/L: 14.5553 
 
 Surface and Volume Properties
  Accessible surface: 515.901  Positive charged surface: 337.377  Negative charged surface: 178.524  Volume: 246.75
  Hydrophobic surface: 341.593  Hydrophilic surface: 174.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.