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


NANOSIN-ZINC01513064

 MMsINC code: MMs02197625
Type: Neutral
Formula: C21H17N3OS
SMILES:   s1c2c(nc1NC(=O)c1ccc(cc1)-c1ncc(cc1)CC)cccc2
InChI:   InChI=1/C21H17N3OS/c1-2-14-7-12-17(22-13-14)15-8-10-16(11-9-15)20(25)24-21-23-18-5-3-4-6-19(18)26-21/h3-13H,2H2,1H3,(H,23,24,25)

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)=87.6802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.453 g/mol  logS: -6.45445  SlogP: 5.17297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00661305  Sterimol/B1: 2.02916  Sterimol/B2: 3.47283  Sterimol/B3: 3.86336
  Sterimol/B4: 4.55063  Sterimol/L: 22.4564 
 
 Surface and Volume Properties
  Accessible surface: 630.527  Positive charged surface: 349.163  Negative charged surface: 276.185  Volume: 340.125
  Hydrophobic surface: 514.78  Hydrophilic surface: 115.747
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.