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


COMGENEX-ZINC04716987

 MMsINC code: MMs01154659
Type: Neutral
Formula: C19H35N3O2S
SMILES:   S1CC(NC12CCN(CC2)C(=O)CCCCCC)C(=O)NC(CC)C
InChI:   InChI=1/C19H35N3O2S/c1-4-6-7-8-9-17(23)22-12-10-19(11-13-22)21-16(14-25-19)18(24)20-15(3)5-2/h15-16,21H,4-14H2,1-3H3,(H,20,24)/t15-,16+/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)=33.0966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.574 g/mol  logS: -4.47189  SlogP: 2.8952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358939  Sterimol/B1: 3.23849  Sterimol/B2: 4.0988  Sterimol/B3: 4.49599
  Sterimol/B4: 6.17933  Sterimol/L: 21.624 
 
 Surface and Volume Properties
  Accessible surface: 698.186  Positive charged surface: 522.561  Negative charged surface: 175.625  Volume: 384.25
  Hydrophobic surface: 529.644  Hydrophilic surface: 168.542
 
 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.