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


PUBCHEM-ZINC05576676

 MMsINC code: MMs03312169
Type: Neutral
Formula: C19H21N5O2S
SMILES:   S(CC(=O)N\N=C(\C)/c1occc1)c1nnc(n1CC)-c1ccc(cc1)C
InChI:   InChI=1/C19H21N5O2S/c1-4-24-18(15-9-7-13(2)8-10-15)22-23-19(24)27-12-17(25)21-20-14(3)16-6-5-11-26-16/h5-11H,4,12H2,1-3H3,(H,21,25)/b20-14-

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)=104.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.476 g/mol  logS: -7.22476  SlogP: 3.76532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110766  Sterimol/B1: 2.16108  Sterimol/B2: 2.46142  Sterimol/B3: 3.48838
  Sterimol/B4: 8.04234  Sterimol/L: 20.7256 
 
 Surface and Volume Properties
  Accessible surface: 684.938  Positive charged surface: 384.241  Negative charged surface: 300.697  Volume: 361.625
  Hydrophobic surface: 528.945  Hydrophilic surface: 155.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.