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


NCID-ZINC05742743

 MMsINC code: MMs02493638
Type: Ionized
Formula: C20H29N2O3S2+
SMILES:   S(Cc1ccccc1)C(SCc1ccccc1)C([NH3+])C(O)C(O)C([O-])C[NH3+]
InChI:   InChI=1/C20H27N2O3S2/c21-11-16(23)18(24)19(25)17(22)20(26-12-14-7-3-1-4-8-14)27-13-15-9-5-2-6-10-15/h1-10,16-20,24-25H,11-13,21-22H2/q-1/p+2/t16-,17+,18-,19-/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)=50.5509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.595 g/mol  logS: -3.78867  SlogP: 1.0854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730532  Sterimol/B1: 3.19273  Sterimol/B2: 3.60773  Sterimol/B3: 3.73259
  Sterimol/B4: 12.6663  Sterimol/L: 17.8975 
 
 Surface and Volume Properties
  Accessible surface: 718.251  Positive charged surface: 467.904  Negative charged surface: 250.346  Volume: 399.125
  Hydrophobic surface: 487.551  Hydrophilic surface: 230.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 2
  Chiral centers: 4
 
 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:  
   
Parent related molecule:


MMs02493637
NCID-ZINC05742743