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


NCID-ZINC01610431

 MMsINC code: MMs02261255
Type: Neutral
Formula: C10H12N2S
SMILES:   S1C(=NCC1C)c1ccc(N)cc1
InChI:   InChI=1/C10H12N2S/c1-7-6-12-10(13-7)8-2-4-9(11)5-3-8/h2-5,7H,6,11H2,1H3/t7-/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)=49.3071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.286 g/mol  logS: -3.02933  SlogP: 2.1507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311015  Sterimol/B1: 2.42963  Sterimol/B2: 2.97382  Sterimol/B3: 3.5918
  Sterimol/B4: 4.37441  Sterimol/L: 13.465 
 
 Surface and Volume Properties
  Accessible surface: 401.432  Positive charged surface: 260.97  Negative charged surface: 140.462  Volume: 189.5
  Hydrophobic surface: 269.454  Hydrophilic surface: 131.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.