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


COMGENEX-ZINC00325437

 MMsINC code: MMs01123190
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCC1)C(CC)C)C
InChI:   InChI=1/C15H23N3O2S/c1-4-11(3)18(14(20)12-6-5-7-12)8-13(19)17-15-16-10(2)9-21-15/h9,11-12H,4-8H2,1-3H3,(H,16,17,19)/t11-/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)=67.5269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -3.11858  SlogP: 2.81722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128263  Sterimol/B1: 2.05953  Sterimol/B2: 2.40496  Sterimol/B3: 5.2998
  Sterimol/B4: 8.05442  Sterimol/L: 15.3173 
 
 Surface and Volume Properties
  Accessible surface: 554.198  Positive charged surface: 265.45  Negative charged surface: 149.899  Volume: 302.75
  Hydrophobic surface: 448.702  Hydrophilic surface: 105.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.