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


COMGENEX-ZINC05097369

 MMsINC code: MMs01175109
Type: Neutral
Formula: C15H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(C)C)CCCCCC
InChI:   InChI=1/C15H25N3O2S/c1-4-5-6-7-9-18(14(20)12(2)3)11-13(19)17-15-16-8-10-21-15/h8,10,12H,4-7,9,11H2,1-3H3,(H,16,17,19)

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)=52.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.45 g/mol  logS: -3.61046  SlogP: 3.1465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557485  Sterimol/B1: 2.98475  Sterimol/B2: 3.7594  Sterimol/B3: 3.96901
  Sterimol/B4: 7.06334  Sterimol/L: 18.1268 
 
 Surface and Volume Properties
  Accessible surface: 599.159  Positive charged surface: 421.388  Negative charged surface: 177.77  Volume: 311.25
  Hydrophobic surface: 452.526  Hydrophilic surface: 146.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.