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


ENAMINE-ZINC03410033

 MMsINC code: MMs01425112
Type: Neutral
Formula: C23H31N3O5S3
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)C1CCN(S(=O)(=O)c2c(cc(cc2C)C)
C)CC1
InChI:   InChI=1/C23H31N3O5S3/c1-17-15-18(2)22(19(3)16-17)34(30,31)25-8-6-20(7-9-25)23(27)24-10-12-26(13-11-24)33(28,29)21-5-4-14-32-21/h4-5,14-16,20H,6-13H2,1-3H3

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)=116.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.715 g/mol  logS: -4.29049  SlogP: 2.60716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132788  Sterimol/B1: 2.32403  Sterimol/B2: 2.67438  Sterimol/B3: 7.31893
  Sterimol/B4: 7.95958  Sterimol/L: 17.6588 
 
 Surface and Volume Properties
  Accessible surface: 749.24  Positive charged surface: 437.031  Negative charged surface: 312.21  Volume: 459.375
  Hydrophobic surface: 622.489  Hydrophilic surface: 126.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.