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


ASINEX-ZINC00828844

 MMsINC code: MMs00184601
Type: Neutral
Formula: C23H21N3O2S
SMILES:   S=C1NC(C(C(=O)Nc2ccc(cc2)C)=C(N1)C)c1c2c(ccc1O)cccc2
InChI:   InChI=1/C23H21N3O2S/c1-13-7-10-16(11-8-13)25-22(28)19-14(2)24-23(29)26-21(19)20-17-6-4-3-5-15(17)9-12-18(20)27/h3-12,21,27H,1-2H3,(H,25,28)(H2,24,26,29)/t21-/m0/s1

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)=83.3447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -7.31231  SlogP: 4.38082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198772  Sterimol/B1: 4.18541  Sterimol/B2: 5.17252  Sterimol/B3: 6.56701
  Sterimol/B4: 6.66375  Sterimol/L: 16.268 
 
 Surface and Volume Properties
  Accessible surface: 636.217  Positive charged surface: 330.63  Negative charged surface: 299.802  Volume: 378.125
  Hydrophobic surface: 478.994  Hydrophilic surface: 157.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.