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


CHEMBLOCK-ZINC00241441

 MMsINC code: MMs00503366
Type: Neutral
Formula: C15H13N3S
SMILES:   S1C(N=C(N=C1N)c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H13N3S/c16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-10,14H,(H2,16,17,18)/t14-/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)=24.0591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.356 g/mol  logS: -5.05916  SlogP: 3.289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437103  Sterimol/B1: 2.74593  Sterimol/B2: 3.38924  Sterimol/B3: 3.50233
  Sterimol/B4: 7.63179  Sterimol/L: 14.3423 
 
 Surface and Volume Properties
  Accessible surface: 495.974  Positive charged surface: 273.889  Negative charged surface: 222.085  Volume: 254.5
  Hydrophobic surface: 372.063  Hydrophilic surface: 123.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.