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


ANALYTICONDISCOVERY-ZINC04222545

 MMsINC code: MMs00031003
Type: Neutral
Formula: C23H32N2O4S2
SMILES:   s1c2c(nc1-c1ccsc1)C(CC(=O)NCCOC)C1(C(C2)C(CO)(C)C(O)CC1)C
InChI:   InChI=1/C23H32N2O4S2/c1-22-6-4-18(27)23(2,13-26)17(22)11-16-20(15(22)10-19(28)24-7-8-29-3)25-21(31-16)14-5-9-30-12-14/h5,9,12,15,17-18,26-27H,4,6-8,10-11,13H2,1-3H3,(H,24,28)/t15-,17+,18-,22+,23+/m1/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)=194.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.651 g/mol  logS: -4.28363  SlogP: 3.43977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675483  Sterimol/B1: 2.43206  Sterimol/B2: 4.85243  Sterimol/B3: 5.93641
  Sterimol/B4: 9.16976  Sterimol/L: 16.5376 
 
 Surface and Volume Properties
  Accessible surface: 698.127  Positive charged surface: 460.501  Negative charged surface: 237.626  Volume: 426.625
  Hydrophobic surface: 541.906  Hydrophilic surface: 156.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.