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


ENAMINE-ZINC03498967

 MMsINC code: MMs01475626
Type: Neutral
Formula: C13H15ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SC(C(=O)N)C)n1CC
InChI:   InChI=1/C13H15ClN4OS/c1-3-18-12(9-4-6-10(14)7-5-9)16-17-13(18)20-8(2)11(15)19/h4-8H,3H2,1-2H3,(H2,15,19)/t8-/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)=57.8368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.809 g/mol  logS: -5.85346  SlogP: 2.8507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042173  Sterimol/B1: 2.48815  Sterimol/B2: 2.88335  Sterimol/B3: 3.44658
  Sterimol/B4: 7.00562  Sterimol/L: 17.3971 
 
 Surface and Volume Properties
  Accessible surface: 530.675  Positive charged surface: 276.449  Negative charged surface: 254.227  Volume: 272.75
  Hydrophobic surface: 333.809  Hydrophilic surface: 196.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.