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


NCID-ZINC05104079

 MMsINC code: MMs02440421
Type: Neutral
Formula: C14H21N3S
SMILES:   S=C(N\N=C/C(Cc1ccc(cc1)C(C)C)C)N
InChI:   InChI=1/C14H21N3S/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-16-17-14(15)18/h4-7,9-11H,8H2,1-3H3,(H3,15,17,18)/b16-9-/t11-/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)=49.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.409 g/mol  logS: -4.22048  SlogP: 2.80757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767523  Sterimol/B1: 2.57748  Sterimol/B2: 4.49097  Sterimol/B3: 4.68423
  Sterimol/B4: 5.29798  Sterimol/L: 15.967 
 
 Surface and Volume Properties
  Accessible surface: 540.715  Positive charged surface: 329.793  Negative charged surface: 210.921  Volume: 275
  Hydrophobic surface: 304.022  Hydrophilic surface: 236.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.