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


NCID-ZINC05699525

 MMsINC code: MMs02486257
Type: Neutral
Formula: C22H34N2O4S
SMILES:   S(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(OCC)=O
InChI:   InChI=1/C22H34N2O4S/c1-6-28-21(26)19(13-16(4)5)23-20(25)18(12-15(2)3)24-22(27)29-14-17-10-8-7-9-11-17/h7-11,15-16,18-19H,6,12-14H2,1-5H3,(H,23,25)(H,24,27)/t18-,19+/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)=69.2738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.59 g/mol  logS: -6.60564  SlogP: 4.4045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931893  Sterimol/B1: 2.57969  Sterimol/B2: 2.96224  Sterimol/B3: 7.10697
  Sterimol/B4: 8.44659  Sterimol/L: 21.1426 
 
 Surface and Volume Properties
  Accessible surface: 775.154  Positive charged surface: 500.397  Negative charged surface: 274.757  Volume: 426.625
  Hydrophobic surface: 553.846  Hydrophilic surface: 221.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.