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


COMGENEX-ZINC04509171

 MMsINC code: MMs01143369
Type: Neutral
Formula: C17H23N5O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)NCCCC)C)-c1ccc(cc1)C
InChI:   InChI=1/C17H23N5O2S/c1-4-5-10-18-16(24)19-12(3)14(23)20-17-22-21-15(25-17)13-8-6-11(2)7-9-13/h6-9,12H,4-5,10H2,1-3H3,(H2,18,19,24)(H,20,22,23)/t12-/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)=32.0871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.47 g/mol  logS: -6.06996  SlogP: 2.93982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0107105  Sterimol/B1: 2.44789  Sterimol/B2: 3.06659  Sterimol/B3: 3.41846
  Sterimol/B4: 6.73944  Sterimol/L: 24.0851 
 
 Surface and Volume Properties
  Accessible surface: 668.711  Positive charged surface: 419.92  Negative charged surface: 248.792  Volume: 345.25
  Hydrophobic surface: 468.973  Hydrophilic surface: 199.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.