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


ENAMINE-ZINC02638209

 MMsINC code: MMs01267099
Type: Neutral
Formula: C18H23N3S2
SMILES:   s1c(C(=S)Nc2cc(C)c(cc2)C)c(nc1N1CCCCC1)C
InChI:   InChI=1/C18H23N3S2/c1-12-7-8-15(11-13(12)2)20-17(22)16-14(3)19-18(23-16)21-9-5-4-6-10-21/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,22)

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)=162.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.535 g/mol  logS: -6.15691  SlogP: 4.84626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283993  Sterimol/B1: 3.08078  Sterimol/B2: 3.46111  Sterimol/B3: 4.48261
  Sterimol/B4: 5.71291  Sterimol/L: 18.3361 
 
 Surface and Volume Properties
  Accessible surface: 609.586  Positive charged surface: 394.526  Negative charged surface: 215.06  Volume: 334.125
  Hydrophobic surface: 526.919  Hydrophilic surface: 82.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.