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


COMGENEX-ZINC00325499

 MMsINC code: MMs01123211
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(CC)C)C(=O)CCC1CCCC1
InChI:   InChI=1/C17H27N3O2S/c1-3-13(2)20(12-15(21)19-17-18-10-11-23-17)16(22)9-8-14-6-4-5-7-14/h10-11,13-14H,3-9,12H2,1-2H3,(H,18,19,21)/t13-/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)=65.6991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -4.6643  SlogP: 3.6791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909149  Sterimol/B1: 2.22836  Sterimol/B2: 5.06608  Sterimol/B3: 5.64238
  Sterimol/B4: 6.17328  Sterimol/L: 17.7224 
 
 Surface and Volume Properties
  Accessible surface: 605.077  Positive charged surface: 433.398  Negative charged surface: 171.679  Volume: 336.375
  Hydrophobic surface: 483.429  Hydrophilic surface: 121.648
 
 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.