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


ENAMINE-ZINC03535764

 MMsINC code: MMs01496034
Type: Neutral
Formula: C15H21N5OS
SMILES:   S(C(C(=O)Nc1ccc(cc1)C(CC)C)C)c1nc([nH]n1)N
InChI:   InChI=1/C15H21N5OS/c1-4-9(2)11-5-7-12(8-6-11)17-13(21)10(3)22-15-18-14(16)19-20-15/h5-10H,4H2,1-3H3,(H,17,21)(H3,16,18,19,20)/t9-,10+/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)=65.5266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.433 g/mol  logS: -6.27236  SlogP: 3.0197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359242  Sterimol/B1: 2.27905  Sterimol/B2: 3.61743  Sterimol/B3: 3.8348
  Sterimol/B4: 5.24495  Sterimol/L: 20.0708 
 
 Surface and Volume Properties
  Accessible surface: 589.214  Positive charged surface: 385.128  Negative charged surface: 204.086  Volume: 305.125
  Hydrophobic surface: 300.2  Hydrophilic surface: 289.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.