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


NCID-ZINC01708768

 MMsINC code: MMs02336538
Type: Neutral
Formula: C10H10N2S
SMILES:   s1ccnc1NCc1ccccc1
InChI:   InChI=1/C10H10N2S/c1-2-4-9(5-3-1)8-12-10-11-6-7-13-10/h1-7H,8H2,(H,11,12)

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)=22.3222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.27 g/mol  logS: -2.42061  SlogP: 3.0216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647053  Sterimol/B1: 2.75392  Sterimol/B2: 3.61744  Sterimol/B3: 3.61848
  Sterimol/B4: 3.8195  Sterimol/L: 13.6969 
 
 Surface and Volume Properties
  Accessible surface: 400.742  Positive charged surface: 229.597  Negative charged surface: 171.145  Volume: 186.25
  Hydrophobic surface: 349.43  Hydrophilic surface: 51.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.