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


CHEMBRIDGE-ZINC01135597

 MMsINC code: MMs00668427
Type: Neutral
Formula: C19H19N3O2S2
SMILES:   s1cc(c2c1N=C(SCC(=O)N)N(CC=C)C2=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C19H19N3O2S2/c1-4-7-22-18(24)16-14(13-6-5-11(2)12(3)8-13)9-25-17(16)21-19(22)26-10-15(20)23/h4-6,8-9H,1,7,10H2,2-3H3,(H2,20,23)

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)=58.6662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -7.24732  SlogP: 3.87974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035285  Sterimol/B1: 3.1506  Sterimol/B2: 3.693  Sterimol/B3: 4.70384
  Sterimol/B4: 6.67983  Sterimol/L: 18.3067 
 
 Surface and Volume Properties
  Accessible surface: 635.049  Positive charged surface: 362.209  Negative charged surface: 272.84  Volume: 353.125
  Hydrophobic surface: 429.029  Hydrophilic surface: 206.02
 
 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.