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


IBS-ZINC02071976

 MMsINC code: MMs01781542
Type: Neutral
Formula: C20H22N4O2S
SMILES:   S1\C(=C\c2ccc(OCC=C)cc2)\C(=O)N=C1N1CCN(CC1)CCC#N
InChI:   InChI=1/C20H22N4O2S/c1-2-14-26-17-6-4-16(5-7-17)15-18-19(25)22-20(27-18)24-12-10-23(11-13-24)9-3-8-21/h2,4-7,15H,1,3,9-14H2/b18-15+

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)=101.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -3.93207  SlogP: 2.75298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023557  Sterimol/B1: 3.25376  Sterimol/B2: 3.4107  Sterimol/B3: 3.90955
  Sterimol/B4: 5.03352  Sterimol/L: 24.6237 
 
 Surface and Volume Properties
  Accessible surface: 683.538  Positive charged surface: 444.496  Negative charged surface: 239.042  Volume: 367.125
  Hydrophobic surface: 433.643  Hydrophilic surface: 249.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01781543
IBS-ZINC02071976