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


PUBCHEM-ZINC00878822

 MMsINC code: MMs02740934
Type: Neutral
Formula: C21H23N3O2S
SMILES:   S=C(Nc1ccccc1)N(CC1=Cc2cc(C)c(cc2NC1=O)C)CCO
InChI:   InChI=1/C21H23N3O2S/c1-14-10-16-12-17(20(26)23-19(16)11-15(14)2)13-24(8-9-25)21(27)22-18-6-4-3-5-7-18/h3-7,10-12,25H,8-9,13H2,1-2H3,(H,22,27)(H,23,26)

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)=117.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -6.15532  SlogP: 3.33024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836087  Sterimol/B1: 3.20897  Sterimol/B2: 3.59093  Sterimol/B3: 4.72974
  Sterimol/B4: 8.17213  Sterimol/L: 15.8959 
 
 Surface and Volume Properties
  Accessible surface: 632.764  Positive charged surface: 401.672  Negative charged surface: 231.092  Volume: 367.625
  Hydrophobic surface: 492.308  Hydrophilic surface: 140.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.