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


ENAMINE-ZINC06087770

 MMsINC code: MMs01655992
Type: Neutral
Formula: C21H29N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NC1CCCC(C)C1C)C2=O)C
InChI:   InChI=1/C21H29N3O2S/c1-12-7-8-15-17(9-12)27-20-19(15)21(26)24(11-22-20)10-18(25)23-16-6-4-5-13(2)14(16)3/h11-14,16H,4-10H2,1-3H3,(H,23,25)/t12-,13+,14+,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)=53.4582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -5.91148  SlogP: 3.92934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654737  Sterimol/B1: 2.70745  Sterimol/B2: 3.21534  Sterimol/B3: 4.54447
  Sterimol/B4: 7.13805  Sterimol/L: 18.4057 
 
 Surface and Volume Properties
  Accessible surface: 653.191  Positive charged surface: 459.833  Negative charged surface: 193.358  Volume: 376.375
  Hydrophobic surface: 500.143  Hydrophilic surface: 153.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.