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


CHEMBRIDGE-ZINC00148859

 MMsINC code: MMs00591974
Type: Neutral
Formula: C16H15N3O2S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3)C(=O)c2cc1CC
InChI:   InChI=1/C16H15N3O2S/c1-2-12-8-13-15(22-12)17-10-19(16(13)21)9-14(20)18-11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3,(H,18,20)

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)=55.5006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -4.45834  SlogP: 3.06477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429627  Sterimol/B1: 2.80744  Sterimol/B2: 3.72163  Sterimol/B3: 3.72383
  Sterimol/B4: 6.51405  Sterimol/L: 17.251 
 
 Surface and Volume Properties
  Accessible surface: 558.148  Positive charged surface: 330.597  Negative charged surface: 227.551  Volume: 288.5
  Hydrophobic surface: 422.626  Hydrophilic surface: 135.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.