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


ENAMINE-ZINC03531271

 MMsINC code: MMs01493868
Type: Neutral
Formula: C18H23N3O5S
SMILES:   S1(=O)(=O)CC(NC(=O)CN2C(=O)C(NC2=O)(CCC)c2ccccc2)CC1
InChI:   InChI=1/C18H23N3O5S/c1-2-9-18(13-6-4-3-5-7-13)16(23)21(17(24)20-18)11-15(22)19-14-8-10-27(25,26)12-14/h3-7,14H,2,8-12H2,1H3,(H,19,22)(H,20,24)/t14-,18-/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)=43.6225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.464 g/mol  logS: -3.48094  SlogP: 0.8486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784066  Sterimol/B1: 1.969  Sterimol/B2: 3.87175  Sterimol/B3: 4.34481
  Sterimol/B4: 8.31438  Sterimol/L: 17.8262 
 
 Surface and Volume Properties
  Accessible surface: 631.013  Positive charged surface: 369.195  Negative charged surface: 261.819  Volume: 350.125
  Hydrophobic surface: 420.044  Hydrophilic surface: 210.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.