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


CHEMDIV-ZINC04715134

 MMsINC code: MMs00943758
Type: Neutral
Formula: C23H32N2O3S
SMILES:   S(Cc1nc(oc1C)-c1ccc(OCC)cc1)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C23H32N2O3S/c1-5-27-19-11-9-18(10-12-19)23-25-21(17(4)28-23)13-29-14-22(26)24-20-8-6-7-15(2)16(20)3/h9-12,15-16,20H,5-8,13-14H2,1-4H3,(H,24,26)/t15-,16-,20-/m0/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)=94.8003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.586 g/mol  logS: -7.05511  SlogP: 5.48922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343427  Sterimol/B1: 2.47484  Sterimol/B2: 3.55924  Sterimol/B3: 4.20378
  Sterimol/B4: 9.66355  Sterimol/L: 23.1354 
 
 Surface and Volume Properties
  Accessible surface: 770.461  Positive charged surface: 521.813  Negative charged surface: 248.648  Volume: 420.25
  Hydrophobic surface: 608.259  Hydrophilic surface: 162.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.