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


NCID-ZINC01761413

 MMsINC code: MMs02367489
Type: Neutral
Formula: C12H21N3O3S
SMILES:   S1CC(N(C=O)C1(C)C)C(=O)NC(C(C)C)C(=O)N
InChI:   InChI=1/C12H21N3O3S/c1-7(2)9(10(13)17)14-11(18)8-5-19-12(3,4)15(8)6-16/h6-9H,5H2,1-4H3,(H2,13,17)(H,14,18)/t8-,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)=72.1397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.384 g/mol  logS: -2.58638  SlogP: -0.0776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163228  Sterimol/B1: 2.04129  Sterimol/B2: 4.14043  Sterimol/B3: 5.07872
  Sterimol/B4: 5.35128  Sterimol/L: 12.5422 
 
 Surface and Volume Properties
  Accessible surface: 473.281  Positive charged surface: 297.262  Negative charged surface: 176.019  Volume: 268.625
  Hydrophobic surface: 228.666  Hydrophilic surface: 244.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.