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


ASINEX-ZINC01328208

 MMsINC code: MMs00236109
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S1CC(CC1=O)C(=O)N(C(C(=O)NC1CCCC1)c1ccncc1)c1ccccc1
InChI:   InChI=1/C23H25N3O3S/c27-20-14-17(15-30-20)23(29)26(19-8-2-1-3-9-19)21(16-10-12-24-13-11-16)22(28)25-18-6-4-5-7-18/h1-3,8-13,17-18,21H,4-7,14-15H2,(H,25,28)/t17-,21+/m1/s1

Download   format file 
Drug Similarity  |  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)=120.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.28566  SlogP: 3.5899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134951  Sterimol/B1: 3.36454  Sterimol/B2: 3.95722  Sterimol/B3: 5.50337
  Sterimol/B4: 9.34036  Sterimol/L: 15.4277 
 
 Surface and Volume Properties
  Accessible surface: 653.505  Positive charged surface: 433.437  Negative charged surface: 220.068  Volume: 396.5
  Hydrophobic surface: 506.7  Hydrophilic surface: 146.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.