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


ENAMINE-ZINC03400083

 MMsINC code: MMs01419487
Type: Neutral
Formula: C14H13ClN4S
SMILES:   Clc1ccc(cc1)-c1nnc(SC(C#N)C)n1CC=C
InChI:   InChI=1/C14H13ClN4S/c1-3-8-19-13(11-4-6-12(15)7-5-11)17-18-14(19)20-10(2)9-16/h3-7,10H,1,8H2,2H3/t10-/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)=55.5675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.805 g/mol  logS: -6.12129  SlogP: 4.05508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056633  Sterimol/B1: 2.00911  Sterimol/B2: 3.66055  Sterimol/B3: 4.45517
  Sterimol/B4: 6.27241  Sterimol/L: 17.1057 
 
 Surface and Volume Properties
  Accessible surface: 526.166  Positive charged surface: 238.674  Negative charged surface: 287.492  Volume: 277.625
  Hydrophobic surface: 319.256  Hydrophilic surface: 206.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.