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


IFLAB-ZINC00958412

 MMsINC code: MMs01982511
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1c2N=CN(CC(OCC)=O)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C20H21N3O4S/c1-5-27-15(24)9-23-10-21-19-16(20(23)26)13(4)17(28-19)18(25)22-14-7-6-11(2)8-12(14)3/h6-8,10H,5,9H2,1-4H3,(H,22,25)

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)=76.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -5.5999  SlogP: 3.60436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0340617  Sterimol/B1: 2.47922  Sterimol/B2: 3.31369  Sterimol/B3: 4.88998
  Sterimol/B4: 5.32717  Sterimol/L: 21.9537 
 
 Surface and Volume Properties
  Accessible surface: 674.184  Positive charged surface: 413.422  Negative charged surface: 260.762  Volume: 368
  Hydrophobic surface: 527.485  Hydrophilic surface: 146.699
 
 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.